GENERAL INFO

Title: 000176678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105517
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: -1033.90207930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7074 0.6946 -0.1006 1.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5312 -127.6319 -147.4051 10.2400 -8.5441 -3.3771

JOB |

Energies

Energy Value Units
SCF Done: -1033.90205087 Eh
Zero-point correction 0.374432 Eh
Thermal correction to Energy 0.396822 Eh
Thermal correction to Enthalpy 0.397767 Eh
Thermal correction to Gibbs Free Energy 0.321211 Eh
Sum of electronic and zero-point Energies -1033.527618 Eh
Sum of electronic and thermal Energies -1033.505228 Eh
Sum of electronic and thermal Enthalpies -1033.504284 Eh
Sum of electronic and thermal Free Energies -1033.580840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7211 -0.6605 -0.1011 1.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4149 -127.4536 -146.7886 9.4588 9.0897 4.5146

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