GENERAL INFO

Title: 000145758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -763.713380663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9615 -5.1418 1.4452 6.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4326 -86.8769 -110.3247 -0.3416 -3.0337 -6.5962

JOB |

Energies

Energy Value Units
SCF Done: -763.713461746 Eh
Zero-point correction 0.255627 Eh
Thermal correction to Energy 0.270407 Eh
Thermal correction to Enthalpy 0.271351 Eh
Thermal correction to Gibbs Free Energy 0.213415 Eh
Sum of electronic and zero-point Energies -763.457835 Eh
Sum of electronic and thermal Energies -763.443055 Eh
Sum of electronic and thermal Enthalpies -763.442111 Eh
Sum of electronic and thermal Free Energies -763.500047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2715 -4.1136 1.4573 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7453 -92.2855 -110.2779 0.1030 5.5635 -4.4639

Report data Creative Commons License
This HTML file Creative Commons License