GENERAL INFO

Title: 000011099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2
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: -555.229868396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8884 -0.2601 -3.3069 3.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9391 -72.1253 -67.7105 4.1847 -0.7363 -2.3149

JOB |

Energies

Energy Value Units
SCF Done: -555.229889261 Eh
Zero-point correction 0.205788 Eh
Thermal correction to Energy 0.218202 Eh
Thermal correction to Enthalpy 0.219146 Eh
Thermal correction to Gibbs Free Energy 0.167513 Eh
Sum of electronic and zero-point Energies -555.024102 Eh
Sum of electronic and thermal Energies -555.011687 Eh
Sum of electronic and thermal Enthalpies -555.010743 Eh
Sum of electronic and thermal Free Energies -555.062377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8751 1.4428 2.9951 3.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4431 -68.9491 -70.4302 -4.1689 0.9342 3.1810

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