GENERAL INFO

Title: 000072647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.491121716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0274 -0.3792 0.0340 4.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5862 -83.8976 -77.8746 -4.4054 10.6035 -2.5798

JOB |

Energies

Energy Value Units
SCF Done: -705.491128670 Eh
Zero-point correction 0.214705 Eh
Thermal correction to Energy 0.228719 Eh
Thermal correction to Enthalpy 0.229663 Eh
Thermal correction to Gibbs Free Energy 0.172296 Eh
Sum of electronic and zero-point Energies -705.276423 Eh
Sum of electronic and thermal Energies -705.262410 Eh
Sum of electronic and thermal Enthalpies -705.261466 Eh
Sum of electronic and thermal Free Energies -705.318833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0174 0.1377 -0.4535 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6539 -76.6650 -84.7655 -10.7847 0.0738 1.4974

JOB |

Energies

Energy Value Units
SCF Done: -705.491128670 Eh
Zero-point correction 0.214705 Eh
Thermal correction to Energy 0.228719 Eh
Thermal correction to Enthalpy 0.229663 Eh
Thermal correction to Gibbs Free Energy 0.172296 Eh
Sum of electronic and zero-point Energies -705.276423 Eh
Sum of electronic and thermal Energies -705.262410 Eh
Sum of electronic and thermal Enthalpies -705.261466 Eh
Sum of electronic and thermal Free Energies -705.318833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0174 0.1377 -0.4535 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6539 -76.6650 -84.7655 -10.7847 0.0738 1.4974

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