GENERAL INFO

Title: 000256656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O
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: -879.081836023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6844 0.7802 -0.0021 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6067 -114.6104 -113.9003 13.5165 -0.1180 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -879.081834828 Eh
Zero-point correction 0.296071 Eh
Thermal correction to Energy 0.312998 Eh
Thermal correction to Enthalpy 0.313942 Eh
Thermal correction to Gibbs Free Energy 0.250306 Eh
Sum of electronic and zero-point Energies -878.785764 Eh
Sum of electronic and thermal Energies -878.768837 Eh
Sum of electronic and thermal Enthalpies -878.767893 Eh
Sum of electronic and thermal Free Energies -878.831528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6652 -0.8207 0.0094 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3790 -113.9086 -113.9012 13.2318 -0.0722 0.0277

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