GENERAL INFO

Title: 000232922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135767
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: -879.101224427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2799 -2.5369 0.1442 2.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7231 -115.6526 -128.2897 7.0667 -4.3256 -3.7359

JOB |

Energies

Energy Value Units
SCF Done: -879.101224167 Eh
Zero-point correction 0.296312 Eh
Thermal correction to Energy 0.313339 Eh
Thermal correction to Enthalpy 0.314283 Eh
Thermal correction to Gibbs Free Energy 0.248698 Eh
Sum of electronic and zero-point Energies -878.804912 Eh
Sum of electronic and thermal Energies -878.787885 Eh
Sum of electronic and thermal Enthalpies -878.786941 Eh
Sum of electronic and thermal Free Energies -878.852526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2794 -2.5402 0.0762 2.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5655 -115.4680 -128.5114 7.0640 -4.0606 -3.3561

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