GENERAL INFO

Title: 000056867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 3
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: -1132.26832422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9013 -3.8171 2.2638 4.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3399 -146.7966 -154.9739 -6.6104 -0.4069 -4.2812

JOB |

Energies

Energy Value Units
SCF Done: -1132.26831454 Eh
Zero-point correction 0.419684 Eh
Thermal correction to Energy 0.444018 Eh
Thermal correction to Enthalpy 0.444962 Eh
Thermal correction to Gibbs Free Energy 0.362820 Eh
Sum of electronic and zero-point Energies -1131.848630 Eh
Sum of electronic and thermal Energies -1131.824296 Eh
Sum of electronic and thermal Enthalpies -1131.823352 Eh
Sum of electronic and thermal Free Energies -1131.905494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9171 4.0116 1.8913 4.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1978 -146.6430 -155.5080 -6.9402 1.1633 3.4125

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