GENERAL INFO

Title: 000016939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.08566380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1233 -3.6648 -0.2556 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5063 -101.0233 -143.8781 -16.0092 -1.1409 2.1233

JOB |

Energies

Energy Value Units
SCF Done: -1012.08564482 Eh
Zero-point correction 0.358118 Eh
Thermal correction to Energy 0.378819 Eh
Thermal correction to Enthalpy 0.379763 Eh
Thermal correction to Gibbs Free Energy 0.309010 Eh
Sum of electronic and zero-point Energies -1011.727527 Eh
Sum of electronic and thermal Energies -1011.706826 Eh
Sum of electronic and thermal Enthalpies -1011.705882 Eh
Sum of electronic and thermal Free Energies -1011.776635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 3.4782 0.3612 3.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4629 -101.7959 -143.6701 15.7450 1.9943 3.6145

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