GENERAL INFO

Title: 000026586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -958.751466012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1684 -0.5115 0.1153 1.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9996 -123.9271 -133.1899 10.4853 2.6512 1.0889

JOB |

Energies

Energy Value Units
SCF Done: -958.751386843 Eh
Zero-point correction 0.373091 Eh
Thermal correction to Energy 0.392681 Eh
Thermal correction to Enthalpy 0.393625 Eh
Thermal correction to Gibbs Free Energy 0.322877 Eh
Sum of electronic and zero-point Energies -958.378296 Eh
Sum of electronic and thermal Energies -958.358706 Eh
Sum of electronic and thermal Enthalpies -958.357762 Eh
Sum of electronic and thermal Free Energies -958.428510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1856 -0.4702 0.1227 1.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4954 -123.5245 -133.4047 10.9121 0.4808 -0.7781

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