GENERAL INFO

Title: 000188544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -978.556063363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 0.4116 0.6719 1.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4793 -139.8473 -126.3839 -5.0668 -12.5395 -2.7753

JOB |

Energies

Energy Value Units
SCF Done: -978.556056351 Eh
Zero-point correction 0.355237 Eh
Thermal correction to Energy 0.378233 Eh
Thermal correction to Enthalpy 0.379178 Eh
Thermal correction to Gibbs Free Energy 0.298241 Eh
Sum of electronic and zero-point Energies -978.200820 Eh
Sum of electronic and thermal Energies -978.177823 Eh
Sum of electronic and thermal Enthalpies -978.176879 Eh
Sum of electronic and thermal Free Energies -978.257816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 0.6199 0.4092 1.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1761 -127.7672 -139.9258 11.3031 4.6716 -2.9621

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