GENERAL INFO

Title: 000059054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1209.82463571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8807 -3.2571 4.4856 5.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1995 -163.2752 -161.8825 -7.5300 15.2698 14.2184

JOB |

Energies

Energy Value Units
SCF Done: -1209.82444610 Eh
Zero-point correction 0.470059 Eh
Thermal correction to Energy 0.494816 Eh
Thermal correction to Enthalpy 0.495760 Eh
Thermal correction to Gibbs Free Energy 0.412425 Eh
Sum of electronic and zero-point Energies -1209.354387 Eh
Sum of electronic and thermal Energies -1209.329630 Eh
Sum of electronic and thermal Enthalpies -1209.328686 Eh
Sum of electronic and thermal Free Energies -1209.412021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9399 2.0884 -5.1125 5.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6583 -156.4580 -167.4060 3.9655 -16.9551 12.3624

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