GENERAL INFO

Title: 000235975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.587486119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1051 0.1017 1.0183 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5477 -95.8078 -94.3702 1.6089 13.6271 1.4707

JOB |

Energies

Energy Value Units
SCF Done: -725.587500390 Eh
Zero-point correction 0.246681 Eh
Thermal correction to Energy 0.261879 Eh
Thermal correction to Enthalpy 0.262823 Eh
Thermal correction to Gibbs Free Energy 0.200412 Eh
Sum of electronic and zero-point Energies -725.340819 Eh
Sum of electronic and thermal Energies -725.325622 Eh
Sum of electronic and thermal Enthalpies -725.324678 Eh
Sum of electronic and thermal Free Energies -725.387088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0374 -1.2084 -0.0545 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7807 -95.6821 -96.3204 -14.9679 -1.0687 -0.4221

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