GENERAL INFO

Title: 000088755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 1
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: -610.322190664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4194 -2.0558 2.7180 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0166 -74.1037 -84.5235 11.1314 -10.4185 -1.9450

JOB |

Energies

Energy Value Units
SCF Done: -610.322159048 Eh
Zero-point correction 0.209917 Eh
Thermal correction to Energy 0.222240 Eh
Thermal correction to Enthalpy 0.223184 Eh
Thermal correction to Gibbs Free Energy 0.169265 Eh
Sum of electronic and zero-point Energies -610.112242 Eh
Sum of electronic and thermal Energies -610.099919 Eh
Sum of electronic and thermal Enthalpies -610.098975 Eh
Sum of electronic and thermal Free Energies -610.152894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4135 -2.5142 2.3049 3.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6768 -73.1039 -85.3791 12.2256 -7.8414 0.0122

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