GENERAL INFO

Title: 000114297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94185
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: -669.418353249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8537 2.4842 0.0388 5.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6726 -75.3700 -91.3592 3.0498 1.2202 1.9373

JOB |

Energies

Energy Value Units
SCF Done: -669.418361564 Eh
Zero-point correction 0.224613 Eh
Thermal correction to Energy 0.238113 Eh
Thermal correction to Enthalpy 0.239057 Eh
Thermal correction to Gibbs Free Energy 0.184647 Eh
Sum of electronic and zero-point Energies -669.193749 Eh
Sum of electronic and thermal Energies -669.180249 Eh
Sum of electronic and thermal Enthalpies -669.179304 Eh
Sum of electronic and thermal Free Energies -669.233714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8096 2.5678 -0.0703 5.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9848 -75.8188 -91.2949 -2.1694 1.2931 -2.2361

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