GENERAL INFO

Title: 000292344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181172
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: -649.530418651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8654 4.5849 -0.0015 4.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5955 -85.6540 -90.8423 19.9191 0.0998 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -649.530421339 Eh
Zero-point correction 0.234701 Eh
Thermal correction to Energy 0.247335 Eh
Thermal correction to Enthalpy 0.248279 Eh
Thermal correction to Gibbs Free Energy 0.194412 Eh
Sum of electronic and zero-point Energies -649.295720 Eh
Sum of electronic and thermal Energies -649.283087 Eh
Sum of electronic and thermal Enthalpies -649.282142 Eh
Sum of electronic and thermal Free Energies -649.336010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7758 4.6008 0.0010 4.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6922 -86.2523 -90.8426 -19.1639 -0.0038 -0.0011

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