GENERAL INFO

Title: 000289994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.16822115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8202 0.0001 -0.0001 0.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1385 -140.3699 -142.4094 0.0001 0.0002 -4.5222

JOB |

Energies

Energy Value Units
SCF Done: -1029.16822372 Eh
Zero-point correction 0.290138 Eh
Thermal correction to Energy 0.308172 Eh
Thermal correction to Enthalpy 0.309116 Eh
Thermal correction to Gibbs Free Energy 0.243940 Eh
Sum of electronic and zero-point Energies -1028.878086 Eh
Sum of electronic and thermal Energies -1028.860052 Eh
Sum of electronic and thermal Enthalpies -1028.859108 Eh
Sum of electronic and thermal Free Energies -1028.924283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8201 0.0001 0.0001 0.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1152 -140.3223 -142.4569 -0.0003 0.0000 4.5112

Report data Creative Commons License
This HTML file Creative Commons License