GENERAL INFO

Title: 000074784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 18 N 4 O 4
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: -1633.72334901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5183 -0.3621 0.0255 2.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2793 -200.8633 -210.0376 19.8171 -3.1258 -10.2515

JOB |

Energies

Energy Value Units
SCF Done: -1633.72340366 Eh
Zero-point correction 0.402540 Eh
Thermal correction to Energy 0.430330 Eh
Thermal correction to Enthalpy 0.431274 Eh
Thermal correction to Gibbs Free Energy 0.341179 Eh
Sum of electronic and zero-point Energies -1633.320864 Eh
Sum of electronic and thermal Energies -1633.293074 Eh
Sum of electronic and thermal Enthalpies -1633.292130 Eh
Sum of electronic and thermal Free Energies -1633.382225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5126 0.4072 -0.0280 2.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8588 -197.9719 -213.6404 19.4613 -1.2091 7.5671

Report data Creative Commons License
This HTML file Creative Commons License