GENERAL INFO

Title: 000180536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 6
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: -1356.43663408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5507 -1.3479 6.5162 8.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6808 -166.6841 -172.8388 3.5226 12.3552 2.0919

JOB |

Energies

Energy Value Units
SCF Done: -1356.43663526 Eh
Zero-point correction 0.406192 Eh
Thermal correction to Energy 0.434467 Eh
Thermal correction to Enthalpy 0.435411 Eh
Thermal correction to Gibbs Free Energy 0.344833 Eh
Sum of electronic and zero-point Energies -1356.030444 Eh
Sum of electronic and thermal Energies -1356.002168 Eh
Sum of electronic and thermal Enthalpies -1356.001224 Eh
Sum of electronic and thermal Free Energies -1356.091802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9554 -5.1831 -4.7405 8.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3958 -165.7285 -170.4509 10.5584 12.2303 -1.5499

Report data Creative Commons License
This HTML file Creative Commons License