GENERAL INFO

Title: 000118614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -977.446150582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7277 1.2935 0.8536 6.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5728 -137.1950 -138.4168 6.3378 7.5885 2.1270

JOB |

Energies

Energy Value Units
SCF Done: -977.446130551 Eh
Zero-point correction 0.337513 Eh
Thermal correction to Energy 0.358132 Eh
Thermal correction to Enthalpy 0.359077 Eh
Thermal correction to Gibbs Free Energy 0.287071 Eh
Sum of electronic and zero-point Energies -977.108617 Eh
Sum of electronic and thermal Energies -977.087998 Eh
Sum of electronic and thermal Enthalpies -977.087054 Eh
Sum of electronic and thermal Free Energies -977.159060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6843 1.7168 0.1905 6.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4461 -136.3396 -140.0185 8.6725 1.2736 0.4410

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