GENERAL INFO

Title: 000201494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 2
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: -1033.92476255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5870 -0.4965 4.7424 5.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0256 -134.1286 -134.4283 1.4722 -30.3077 1.6314

JOB |

Energies

Energy Value Units
SCF Done: -1033.92470324 Eh
Zero-point correction 0.379101 Eh
Thermal correction to Energy 0.399533 Eh
Thermal correction to Enthalpy 0.400477 Eh
Thermal correction to Gibbs Free Energy 0.327919 Eh
Sum of electronic and zero-point Energies -1033.545603 Eh
Sum of electronic and thermal Energies -1033.525170 Eh
Sum of electronic and thermal Enthalpies -1033.524226 Eh
Sum of electronic and thermal Free Energies -1033.596784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 0.0917 -4.8209 5.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4151 -133.7931 -137.1152 2.4123 -30.1553 -1.0684

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