GENERAL INFO

Title: 000238481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.350863705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 -3.9251 -2.1811 4.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1521 -141.0084 -130.2026 8.8796 7.0315 3.5820

JOB |

Energies

Energy Value Units
SCF Done: -940.350799794 Eh
Zero-point correction 0.339625 Eh
Thermal correction to Energy 0.359153 Eh
Thermal correction to Enthalpy 0.360098 Eh
Thermal correction to Gibbs Free Energy 0.287773 Eh
Sum of electronic and zero-point Energies -940.011175 Eh
Sum of electronic and thermal Energies -939.991646 Eh
Sum of electronic and thermal Enthalpies -939.990702 Eh
Sum of electronic and thermal Free Energies -940.063027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6711 -4.3910 -0.0559 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9780 -136.9627 -135.5739 8.7944 0.7541 5.5957

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