GENERAL INFO

Title: 000220665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O5
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: -1334.17906373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3261 0.8271 0.4027 5.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5532 -172.7662 -166.4799 -7.4301 -2.5788 -13.6342

JOB |

Energies

Energy Value Units
SCF Done: -1334.17909960 Eh
Zero-point correction 0.378355 Eh
Thermal correction to Energy 0.402953 Eh
Thermal correction to Enthalpy 0.403898 Eh
Thermal correction to Gibbs Free Energy 0.320311 Eh
Sum of electronic and zero-point Energies -1333.800745 Eh
Sum of electronic and thermal Energies -1333.776146 Eh
Sum of electronic and thermal Enthalpies -1333.775202 Eh
Sum of electronic and thermal Free Energies -1333.858789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1966 -1.4415 -0.3702 5.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6675 -176.6274 -164.3925 9.1513 0.8398 -13.1857

Report data Creative Commons License
This HTML file Creative Commons License