GENERAL INFO

Title: 000082524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 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: -1259.19857988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 -0.0665 -0.0744 0.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9188 -148.5989 -164.3581 -12.9207 -1.0810 -6.9152

JOB |

Energies

Energy Value Units
SCF Done: -1259.19858328 Eh
Zero-point correction 0.372001 Eh
Thermal correction to Energy 0.396915 Eh
Thermal correction to Enthalpy 0.397859 Eh
Thermal correction to Gibbs Free Energy 0.314253 Eh
Sum of electronic and zero-point Energies -1258.826582 Eh
Sum of electronic and thermal Energies -1258.801669 Eh
Sum of electronic and thermal Enthalpies -1258.800724 Eh
Sum of electronic and thermal Free Energies -1258.884330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 -0.0582 -0.0816 0.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3552 -147.8000 -165.7198 -12.5081 -2.3297 -5.0720

Report data Creative Commons License
This HTML file Creative Commons License