GENERAL INFO

Title: 000081919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -669.184818920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4904 0.8423 -0.0245 0.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5283 -85.6880 -98.3641 0.5679 -0.0988 -0.2700

JOB |

Energies

Energy Value Units
SCF Done: -669.184819426 Eh
Zero-point correction 0.209408 Eh
Thermal correction to Energy 0.222112 Eh
Thermal correction to Enthalpy 0.223056 Eh
Thermal correction to Gibbs Free Energy 0.169089 Eh
Sum of electronic and zero-point Energies -668.975411 Eh
Sum of electronic and thermal Energies -668.962707 Eh
Sum of electronic and thermal Enthalpies -668.961763 Eh
Sum of electronic and thermal Free Energies -669.015730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4838 0.8465 0.0043 0.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5954 -85.7030 -98.3701 -0.6538 -0.0241 -0.0225

Report data Creative Commons License
This HTML file Creative Commons License