GENERAL INFO

Title: 000030663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20672
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: -669.403521886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1029 -1.6683 -0.4545 5.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6824 -74.2960 -94.3336 5.6538 1.2706 1.6476

JOB |

Energies

Energy Value Units
SCF Done: -669.403545976 Eh
Zero-point correction 0.223005 Eh
Thermal correction to Energy 0.237311 Eh
Thermal correction to Enthalpy 0.238255 Eh
Thermal correction to Gibbs Free Energy 0.182163 Eh
Sum of electronic and zero-point Energies -669.180540 Eh
Sum of electronic and thermal Energies -669.166235 Eh
Sum of electronic and thermal Enthalpies -669.165291 Eh
Sum of electronic and thermal Free Energies -669.221383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0615 -1.7908 -0.4502 5.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1338 -74.6101 -94.3949 6.0726 1.2826 1.2960

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