GENERAL INFO

Title: 000289370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.289183090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -2.7132 -0.1861 2.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6067 -89.1083 -81.8181 -12.8091 1.0403 -0.5223

JOB |

Energies

Energy Value Units
SCF Done: -610.289170277 Eh
Zero-point correction 0.210471 Eh
Thermal correction to Energy 0.222121 Eh
Thermal correction to Enthalpy 0.223065 Eh
Thermal correction to Gibbs Free Energy 0.171942 Eh
Sum of electronic and zero-point Energies -610.078699 Eh
Sum of electronic and thermal Energies -610.067049 Eh
Sum of electronic and thermal Enthalpies -610.066105 Eh
Sum of electronic and thermal Free Energies -610.117228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 -2.6957 0.1938 2.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1277 -89.7134 -81.8295 11.9525 0.9276 0.3658

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