GENERAL INFO

Title: 000188122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118046
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: -554.011664149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0100 0.0917 -0.9148 2.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9415 -69.9351 -68.3615 -2.9354 -16.3582 -3.5926

JOB |

Energies

Energy Value Units
SCF Done: -554.011613212 Eh
Zero-point correction 0.182570 Eh
Thermal correction to Energy 0.194309 Eh
Thermal correction to Enthalpy 0.195253 Eh
Thermal correction to Gibbs Free Energy 0.142991 Eh
Sum of electronic and zero-point Energies -553.829044 Eh
Sum of electronic and thermal Energies -553.817304 Eh
Sum of electronic and thermal Enthalpies -553.816360 Eh
Sum of electronic and thermal Free Energies -553.868622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9635 -0.1098 -1.0086 2.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0387 -71.3867 -68.3842 -6.2762 -16.0745 -3.1859

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