GENERAL INFO

Title: 000078610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1260.34863158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0001 -0.5593 0.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3241 -154.3070 -159.2999 -15.4632 0.0022 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1260.34858348 Eh
Zero-point correction 0.395239 Eh
Thermal correction to Energy 0.421253 Eh
Thermal correction to Enthalpy 0.422197 Eh
Thermal correction to Gibbs Free Energy 0.336720 Eh
Sum of electronic and zero-point Energies -1259.953344 Eh
Sum of electronic and thermal Energies -1259.927331 Eh
Sum of electronic and thermal Enthalpies -1259.926387 Eh
Sum of electronic and thermal Free Energies -1260.011863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0002 0.5594 0.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1019 -152.5295 -159.3654 15.9832 0.0022 -0.0010

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