GENERAL INFO

Title: 000196982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1263.88874334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4119 -2.8472 1.3826 3.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1233 -149.8847 -167.9277 -1.7426 -1.2840 -10.1010

JOB |

Energies

Energy Value Units
SCF Done: -1263.88876268 Eh
Zero-point correction 0.465160 Eh
Thermal correction to Energy 0.491200 Eh
Thermal correction to Enthalpy 0.492145 Eh
Thermal correction to Gibbs Free Energy 0.410388 Eh
Sum of electronic and zero-point Energies -1263.423603 Eh
Sum of electronic and thermal Energies -1263.397562 Eh
Sum of electronic and thermal Enthalpies -1263.396618 Eh
Sum of electronic and thermal Free Energies -1263.478375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3396 2.8653 1.4164 3.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9447 -150.1837 -167.8200 -1.4845 1.4268 10.1257

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