GENERAL INFO

Title: 000056345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 2
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: -898.934573661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7866 1.3733 0.0461 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2345 -108.5698 -126.3225 4.6698 2.5601 4.8303

JOB |

Energies

Energy Value Units
SCF Done: -898.934572796 Eh
Zero-point correction 0.281607 Eh
Thermal correction to Energy 0.298902 Eh
Thermal correction to Enthalpy 0.299846 Eh
Thermal correction to Gibbs Free Energy 0.236993 Eh
Sum of electronic and zero-point Energies -898.652965 Eh
Sum of electronic and thermal Energies -898.635671 Eh
Sum of electronic and thermal Enthalpies -898.634727 Eh
Sum of electronic and thermal Free Energies -898.697580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8124 1.2796 0.0664 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1599 -108.8847 -126.2725 4.9519 2.6414 4.8459

Report data Creative Commons License
This HTML file Creative Commons License