GENERAL INFO

Title: 000057923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35670
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: -978.596659708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2818 -0.0851 -1.8529 4.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8129 -131.3859 -124.5471 2.8749 4.5976 -0.8266

JOB |

Energies

Energy Value Units
SCF Done: -978.596661828 Eh
Zero-point correction 0.360864 Eh
Thermal correction to Energy 0.381324 Eh
Thermal correction to Enthalpy 0.382268 Eh
Thermal correction to Gibbs Free Energy 0.307780 Eh
Sum of electronic and zero-point Energies -978.235798 Eh
Sum of electronic and thermal Energies -978.215338 Eh
Sum of electronic and thermal Enthalpies -978.214394 Eh
Sum of electronic and thermal Free Energies -978.288882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2784 0.3682 1.8221 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0231 -131.7872 -124.5028 -2.9171 -4.8407 -1.4089

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