GENERAL INFO

Title: 000274593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O2
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: -1067.18981423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8606 -0.2051 2.5782 3.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5791 -131.6687 -148.8832 9.2231 -10.6561 1.4459

JOB |

Energies

Energy Value Units
SCF Done: -1067.18980803 Eh
Zero-point correction 0.292089 Eh
Thermal correction to Energy 0.311854 Eh
Thermal correction to Enthalpy 0.312798 Eh
Thermal correction to Gibbs Free Energy 0.241328 Eh
Sum of electronic and zero-point Energies -1066.897719 Eh
Sum of electronic and thermal Energies -1066.877954 Eh
Sum of electronic and thermal Enthalpies -1066.877010 Eh
Sum of electronic and thermal Free Energies -1066.948480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8927 0.1203 2.5601 3.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7409 -132.1364 -148.2379 7.3013 -11.6621 -0.7758

Report data Creative Commons License
This HTML file Creative Commons License