GENERAL INFO

Title: 000209646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.850592298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6898 0.3607 -1.0192 2.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9584 -131.6104 -126.2917 -1.7306 0.1450 -2.6775

JOB |

Energies

Energy Value Units
SCF Done: -905.850674682 Eh
Zero-point correction 0.401220 Eh
Thermal correction to Energy 0.421702 Eh
Thermal correction to Enthalpy 0.422647 Eh
Thermal correction to Gibbs Free Energy 0.351814 Eh
Sum of electronic and zero-point Energies -905.449454 Eh
Sum of electronic and thermal Energies -905.428972 Eh
Sum of electronic and thermal Enthalpies -905.428028 Eh
Sum of electronic and thermal Free Energies -905.498860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7120 -0.2523 -1.0138 2.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1873 -131.6247 -126.5222 -0.9034 -0.2508 2.8540

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