GENERAL INFO

Title: 000197484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1184.19683593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3195 -1.3384 1.3930 3.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7483 -171.4514 -139.8349 -7.5676 11.2119 11.4987

JOB |

Energies

Energy Value Units
SCF Done: -1184.19673344 Eh
Zero-point correction 0.384798 Eh
Thermal correction to Energy 0.409021 Eh
Thermal correction to Enthalpy 0.409965 Eh
Thermal correction to Gibbs Free Energy 0.326713 Eh
Sum of electronic and zero-point Energies -1183.811936 Eh
Sum of electronic and thermal Energies -1183.787713 Eh
Sum of electronic and thermal Enthalpies -1183.786768 Eh
Sum of electronic and thermal Free Energies -1183.870021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2245 1.7253 -1.1752 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2217 -172.5845 -140.2295 12.0236 -4.0580 14.3489

Report data Creative Commons License
This HTML file Creative Commons License