GENERAL INFO

Title: 000182329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 1
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: -861.886205842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6337 4.4237 0.0236 4.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4046 -129.0944 -112.9375 -6.8356 -3.7442 -5.3944

JOB |

Energies

Energy Value Units
SCF Done: -861.886209559 Eh
Zero-point correction 0.285431 Eh
Thermal correction to Energy 0.301551 Eh
Thermal correction to Enthalpy 0.302495 Eh
Thermal correction to Gibbs Free Energy 0.239506 Eh
Sum of electronic and zero-point Energies -861.600779 Eh
Sum of electronic and thermal Energies -861.584658 Eh
Sum of electronic and thermal Enthalpies -861.583714 Eh
Sum of electronic and thermal Free Energies -861.646704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8590 -4.1664 -1.3690 4.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9001 -129.7715 -111.5920 -8.4262 1.1874 -0.5739

Report data Creative Commons License
This HTML file Creative Commons License