GENERAL INFO

Title: 000192365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1208.60294332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0314 0.0395 0.0243 6.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4040 -159.4108 -161.7771 -4.9220 -8.6800 0.1294

JOB |

Energies

Energy Value Units
SCF Done: -1208.60290580 Eh
Zero-point correction 0.440845 Eh
Thermal correction to Energy 0.469279 Eh
Thermal correction to Enthalpy 0.470223 Eh
Thermal correction to Gibbs Free Energy 0.381845 Eh
Sum of electronic and zero-point Energies -1208.162060 Eh
Sum of electronic and thermal Energies -1208.133627 Eh
Sum of electronic and thermal Enthalpies -1208.132683 Eh
Sum of electronic and thermal Free Energies -1208.221061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9963 0.6451 -0.0486 6.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2875 -160.6372 -161.5909 -6.8075 -8.1143 -0.7300

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