GENERAL INFO

Title: 000115202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -898.757030914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5208 2.2506 0.0920 2.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0792 -100.1037 -135.3766 -8.6999 2.0805 -2.1230

JOB |

Energies

Energy Value Units
SCF Done: -898.757029939 Eh
Zero-point correction 0.269818 Eh
Thermal correction to Energy 0.285421 Eh
Thermal correction to Enthalpy 0.286365 Eh
Thermal correction to Gibbs Free Energy 0.227688 Eh
Sum of electronic and zero-point Energies -898.487212 Eh
Sum of electronic and thermal Energies -898.471609 Eh
Sum of electronic and thermal Enthalpies -898.470665 Eh
Sum of electronic and thermal Free Energies -898.529342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 -2.2925 0.0850 2.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6634 -100.3820 -135.4011 -8.7357 -1.9393 1.9896

Report data Creative Commons License
This HTML file Creative Commons License