GENERAL INFO

Title: 000054421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34798
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: -1222.25511460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1207 1.7079 0.8828 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4892 -162.1736 -157.2665 0.2465 -5.6183 8.2522

JOB |

Energies

Energy Value Units
SCF Done: -1222.25506163 Eh
Zero-point correction 0.391706 Eh
Thermal correction to Energy 0.414637 Eh
Thermal correction to Enthalpy 0.415582 Eh
Thermal correction to Gibbs Free Energy 0.337254 Eh
Sum of electronic and zero-point Energies -1221.863356 Eh
Sum of electronic and thermal Energies -1221.840424 Eh
Sum of electronic and thermal Enthalpies -1221.839480 Eh
Sum of electronic and thermal Free Energies -1221.917808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1060 -1.8223 0.6820 3.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4699 -160.1429 -159.3902 0.2915 5.4919 -8.4891

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