GENERAL INFO

Title: 000098047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -553.107245738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4145 -2.7635 1.3110 6.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4491 -66.2275 -61.5684 6.2150 -4.2506 4.4528

JOB |

Energies

Energy Value Units
SCF Done: -553.107239137 Eh
Zero-point correction 0.177427 Eh
Thermal correction to Energy 0.187977 Eh
Thermal correction to Enthalpy 0.188921 Eh
Thermal correction to Gibbs Free Energy 0.140264 Eh
Sum of electronic and zero-point Energies -552.929812 Eh
Sum of electronic and thermal Energies -552.919263 Eh
Sum of electronic and thermal Enthalpies -552.918318 Eh
Sum of electronic and thermal Free Energies -552.966975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3792 2.7494 1.4755 6.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2767 -66.0717 -61.9985 6.4146 4.7030 -4.7294

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