GENERAL INFO

Title: 000007135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -554.056428611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3569 -4.7627 0.6059 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4717 -63.8030 -74.0691 -5.7495 -0.7884 -0.6506

JOB |

Energies

Energy Value Units
SCF Done: -554.056444987 Eh
Zero-point correction 0.183880 Eh
Thermal correction to Energy 0.194894 Eh
Thermal correction to Enthalpy 0.195838 Eh
Thermal correction to Gibbs Free Energy 0.146789 Eh
Sum of electronic and zero-point Energies -553.872565 Eh
Sum of electronic and thermal Energies -553.861551 Eh
Sum of electronic and thermal Enthalpies -553.860607 Eh
Sum of electronic and thermal Free Energies -553.909656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0224 4.4128 0.0193 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0356 -63.0916 -74.2567 -5.0361 -0.0186 0.0100

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