GENERAL INFO

Title: 000036192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.420582911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7838 1.4422 -1.5601 3.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9739 -78.1199 -90.5219 11.9150 -1.1941 -4.6007

JOB |

Energies

Energy Value Units
SCF Done: -669.420560937 Eh
Zero-point correction 0.223738 Eh
Thermal correction to Energy 0.237718 Eh
Thermal correction to Enthalpy 0.238663 Eh
Thermal correction to Gibbs Free Energy 0.183442 Eh
Sum of electronic and zero-point Energies -669.196822 Eh
Sum of electronic and thermal Energies -669.182843 Eh
Sum of electronic and thermal Enthalpies -669.181898 Eh
Sum of electronic and thermal Free Energies -669.237119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1125 -2.2886 1.6004 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2729 -86.3814 -90.9001 -12.4699 2.1317 -3.4196

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