GENERAL INFO

Title: 000096380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64352
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: -669.448074338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1142 0.0118 0.8006 2.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0834 -98.9870 -89.3422 0.0676 2.9326 0.1735

JOB |

Energies

Energy Value Units
SCF Done: -669.448092738 Eh
Zero-point correction 0.224237 Eh
Thermal correction to Energy 0.237892 Eh
Thermal correction to Enthalpy 0.238836 Eh
Thermal correction to Gibbs Free Energy 0.183799 Eh
Sum of electronic and zero-point Energies -669.223856 Eh
Sum of electronic and thermal Energies -669.210201 Eh
Sum of electronic and thermal Enthalpies -669.209257 Eh
Sum of electronic and thermal Free Energies -669.264294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0911 -0.0047 0.8592 2.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7127 -98.9901 -89.2192 -0.0162 3.5339 -0.0084

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