GENERAL INFO

Title: 000113754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87446
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: -1263.86859028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 1.6327 1.7964 2.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6153 -169.9415 -159.9387 12.6108 8.4584 0.3501

JOB |

Energies

Energy Value Units
SCF Done: -1263.86845198 Eh
Zero-point correction 0.462231 Eh
Thermal correction to Energy 0.489717 Eh
Thermal correction to Enthalpy 0.490661 Eh
Thermal correction to Gibbs Free Energy 0.398660 Eh
Sum of electronic and zero-point Energies -1263.406221 Eh
Sum of electronic and thermal Energies -1263.378735 Eh
Sum of electronic and thermal Enthalpies -1263.377791 Eh
Sum of electronic and thermal Free Energies -1263.469792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 -1.5519 1.8094 2.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0463 -175.8020 -158.7330 12.9830 -6.9592 0.1411

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