GENERAL INFO

Title: 000030850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20602
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: -978.571692951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3569 0.8944 0.2233 6.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0588 -129.8779 -135.4114 -3.7282 1.2586 9.6345

JOB |

Energies

Energy Value Units
SCF Done: -978.571679632 Eh
Zero-point correction 0.356654 Eh
Thermal correction to Energy 0.379084 Eh
Thermal correction to Enthalpy 0.380028 Eh
Thermal correction to Gibbs Free Energy 0.303505 Eh
Sum of electronic and zero-point Energies -978.215026 Eh
Sum of electronic and thermal Energies -978.192596 Eh
Sum of electronic and thermal Enthalpies -978.191652 Eh
Sum of electronic and thermal Free Energies -978.268175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -0.8998 0.2463 6.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2075 -123.4856 -141.7953 2.6479 -2.0227 4.2666

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