GENERAL INFO

Title: 000154157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97874
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: -1260.26854843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.9756 -0.0003 2.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7975 -146.6176 -155.3803 0.0093 0.2102 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1260.26852073 Eh
Zero-point correction 0.391658 Eh
Thermal correction to Energy 0.418517 Eh
Thermal correction to Enthalpy 0.419461 Eh
Thermal correction to Gibbs Free Energy 0.335506 Eh
Sum of electronic and zero-point Energies -1259.876862 Eh
Sum of electronic and thermal Energies -1259.850004 Eh
Sum of electronic and thermal Enthalpies -1259.849060 Eh
Sum of electronic and thermal Free Energies -1259.933015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -2.9754 -0.0004 2.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7838 -146.8585 -155.3952 0.0105 0.2847 0.0003

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