GENERAL INFO

Title: 000223899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131442
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: -725.598386695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0002 -1.6060 -2.2735 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9868 -112.1835 -101.7689 4.5480 2.4068 -4.7675

JOB |

Energies

Energy Value Units
SCF Done: -725.598379948 Eh
Zero-point correction 0.244807 Eh
Thermal correction to Energy 0.259801 Eh
Thermal correction to Enthalpy 0.260745 Eh
Thermal correction to Gibbs Free Energy 0.203118 Eh
Sum of electronic and zero-point Energies -725.353573 Eh
Sum of electronic and thermal Energies -725.338579 Eh
Sum of electronic and thermal Enthalpies -725.337635 Eh
Sum of electronic and thermal Free Energies -725.395262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0644 2.0043 1.8280 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2070 -113.8046 -100.1072 -4.7382 -1.9886 -2.4350

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