GENERAL INFO

Title: 000118365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93116
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: -554.014164217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5923 -0.0748 -0.0155 2.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2647 -67.7874 -74.0647 -4.3358 0.0378 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -554.014163006 Eh
Zero-point correction 0.183853 Eh
Thermal correction to Energy 0.194581 Eh
Thermal correction to Enthalpy 0.195525 Eh
Thermal correction to Gibbs Free Energy 0.147020 Eh
Sum of electronic and zero-point Energies -553.830310 Eh
Sum of electronic and thermal Energies -553.819582 Eh
Sum of electronic and thermal Enthalpies -553.818638 Eh
Sum of electronic and thermal Free Energies -553.867143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5917 -0.0929 -0.0171 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6672 -67.8558 -74.0645 -4.3786 0.0556 -0.0335

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