GENERAL INFO

Title: 000037811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25289
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: -958.748661560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1795 -1.8732 1.2601 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5180 -119.8479 -140.4643 6.6600 4.9245 3.4132

JOB |

Energies

Energy Value Units
SCF Done: -958.748652469 Eh
Zero-point correction 0.373554 Eh
Thermal correction to Energy 0.393765 Eh
Thermal correction to Enthalpy 0.394709 Eh
Thermal correction to Gibbs Free Energy 0.323303 Eh
Sum of electronic and zero-point Energies -958.375098 Eh
Sum of electronic and thermal Energies -958.354888 Eh
Sum of electronic and thermal Enthalpies -958.353943 Eh
Sum of electronic and thermal Free Energies -958.425350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1259 -0.6016 1.2686 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6045 -130.3244 -140.5000 5.0564 6.0767 -0.8072

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