GENERAL INFO

Title: 000130934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1222.20421215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6154 4.1116 -2.0760 8.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9795 -179.2134 -158.2543 -11.2101 9.2790 -11.9695

JOB |

Energies

Energy Value Units
SCF Done: -1222.20407586 Eh
Zero-point correction 0.385594 Eh
Thermal correction to Energy 0.411359 Eh
Thermal correction to Enthalpy 0.412303 Eh
Thermal correction to Gibbs Free Energy 0.326678 Eh
Sum of electronic and zero-point Energies -1221.818482 Eh
Sum of electronic and thermal Energies -1221.792717 Eh
Sum of electronic and thermal Enthalpies -1221.791773 Eh
Sum of electronic and thermal Free Energies -1221.877397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8211 -5.0283 -2.4116 8.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4700 -184.9274 -155.8919 -4.0517 -11.9732 7.4630

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