GENERAL INFO

Title: 000198778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 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: -953.005893316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8031 -4.5932 -3.9621 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0225 -141.7979 -130.2098 9.0957 8.3406 1.9808

JOB |

Energies

Energy Value Units
SCF Done: -953.005887924 Eh
Zero-point correction 0.272256 Eh
Thermal correction to Energy 0.291362 Eh
Thermal correction to Enthalpy 0.292306 Eh
Thermal correction to Gibbs Free Energy 0.223784 Eh
Sum of electronic and zero-point Energies -952.733632 Eh
Sum of electronic and thermal Energies -952.714526 Eh
Sum of electronic and thermal Enthalpies -952.713582 Eh
Sum of electronic and thermal Free Energies -952.782104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 -5.1885 -3.6030 6.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9729 -135.0811 -130.8378 14.3974 6.6251 4.3265

Report data Creative Commons License
This HTML file Creative Commons License