GENERAL INFO

Title: 000117723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.28931445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6844 2.1077 4.8830 23.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
121.7225 -143.0597 -160.0948 -1.7771 2.0767 -7.5273

JOB |

Energies

Energy Value Units
SCF Done: -1264.28942437 Eh
Zero-point correction 0.475916 Eh
Thermal correction to Energy 0.504423 Eh
Thermal correction to Enthalpy 0.505367 Eh
Thermal correction to Gibbs Free Energy 0.414758 Eh
Sum of electronic and zero-point Energies -1263.813508 Eh
Sum of electronic and thermal Energies -1263.785001 Eh
Sum of electronic and thermal Enthalpies -1263.784057 Eh
Sum of electronic and thermal Free Energies -1263.874666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1508 -0.4871 -4.6923 21.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
106.8614 -140.3400 -163.1992 6.1888 5.1100 -2.3448

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