GENERAL INFO

Title: 000186596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 1 O 3
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: -1318.96352046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5730 -3.3736 -2.5132 5.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6251 -166.6532 -174.8450 -10.3028 -6.0534 6.7512

JOB |

Energies

Energy Value Units
SCF Done: -1318.96349889 Eh
Zero-point correction 0.381550 Eh
Thermal correction to Energy 0.406440 Eh
Thermal correction to Enthalpy 0.407384 Eh
Thermal correction to Gibbs Free Energy 0.323017 Eh
Sum of electronic and zero-point Energies -1318.581948 Eh
Sum of electronic and thermal Energies -1318.557059 Eh
Sum of electronic and thermal Enthalpies -1318.556115 Eh
Sum of electronic and thermal Free Energies -1318.640482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4865 3.8892 -1.7848 5.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5378 -163.7083 -176.9727 -11.5292 4.0790 -4.9131

Report data Creative Commons License
This HTML file Creative Commons License