GENERAL INFO

Title: 000028753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22860
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: -1263.84540787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1323 4.7278 0.3015 4.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5766 -168.0785 -159.4733 17.7691 1.8647 -6.1444

JOB |

Energies

Energy Value Units
SCF Done: -1263.84539462 Eh
Zero-point correction 0.459854 Eh
Thermal correction to Energy 0.487830 Eh
Thermal correction to Enthalpy 0.488774 Eh
Thermal correction to Gibbs Free Energy 0.398068 Eh
Sum of electronic and zero-point Energies -1263.385541 Eh
Sum of electronic and thermal Energies -1263.357564 Eh
Sum of electronic and thermal Enthalpies -1263.356620 Eh
Sum of electronic and thermal Free Energies -1263.447327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9881 -4.4217 1.7903 4.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5421 -171.8740 -157.0974 -16.5274 5.5253 0.6174

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