GENERAL INFO

Title: 000238327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.494637944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9028 -1.9238 1.1336 2.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4912 -89.6727 -87.1863 -5.4217 -3.3707 -1.9978

JOB |

Energies

Energy Value Units
SCF Done: -649.494624929 Eh
Zero-point correction 0.236218 Eh
Thermal correction to Energy 0.250018 Eh
Thermal correction to Enthalpy 0.250962 Eh
Thermal correction to Gibbs Free Energy 0.191701 Eh
Sum of electronic and zero-point Energies -649.258407 Eh
Sum of electronic and thermal Energies -649.244607 Eh
Sum of electronic and thermal Enthalpies -649.243663 Eh
Sum of electronic and thermal Free Energies -649.302924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9348 1.7690 -1.3171 2.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1382 -85.9695 -90.9270 0.9801 6.1388 -0.4573

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