GENERAL INFO

Title: 000056268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.813928591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9994 0.0499 -0.6547 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1445 -97.0718 -87.2096 -10.8101 1.1910 2.3666

JOB |

Energies

Energy Value Units
SCF Done: -671.813970919 Eh
Zero-point correction 0.269603 Eh
Thermal correction to Energy 0.284025 Eh
Thermal correction to Enthalpy 0.284969 Eh
Thermal correction to Gibbs Free Energy 0.227098 Eh
Sum of electronic and zero-point Energies -671.544368 Eh
Sum of electronic and thermal Energies -671.529946 Eh
Sum of electronic and thermal Enthalpies -671.529002 Eh
Sum of electronic and thermal Free Energies -671.586873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0145 0.0215 0.6086 2.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1349 -97.0482 -87.4278 10.7629 1.4795 -2.8607

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