GENERAL INFO

Title: 000051169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32456
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: -554.004880414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7310 -1.6056 -3.2590 3.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1052 -70.3406 -70.7726 -3.3031 -6.5586 -5.8883

JOB |

Energies

Energy Value Units
SCF Done: -554.004879249 Eh
Zero-point correction 0.180905 Eh
Thermal correction to Energy 0.193348 Eh
Thermal correction to Enthalpy 0.194292 Eh
Thermal correction to Gibbs Free Energy 0.141406 Eh
Sum of electronic and zero-point Energies -553.823975 Eh
Sum of electronic and thermal Energies -553.811532 Eh
Sum of electronic and thermal Enthalpies -553.810587 Eh
Sum of electronic and thermal Free Energies -553.863473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6716 1.6060 3.2713 3.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7689 -70.8423 -70.8336 2.5394 5.9972 -6.6033

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