GENERAL INFO

Title: 000210956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O
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: -919.477048948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5380 0.0872 1.5485 2.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0893 -117.0461 -135.4664 -0.0068 -1.7332 -4.4473

JOB |

Energies

Energy Value Units
SCF Done: -919.477008106 Eh
Zero-point correction 0.345318 Eh
Thermal correction to Energy 0.363539 Eh
Thermal correction to Enthalpy 0.364483 Eh
Thermal correction to Gibbs Free Energy 0.299296 Eh
Sum of electronic and zero-point Energies -919.131690 Eh
Sum of electronic and thermal Energies -919.113470 Eh
Sum of electronic and thermal Enthalpies -919.112525 Eh
Sum of electronic and thermal Free Energies -919.177712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5460 0.0984 -1.5343 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8635 -116.4926 -136.1018 -0.0348 -1.4462 2.9638

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