GENERAL INFO

Title: 000202993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1
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: -919.515531084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8908 0.8445 -0.4429 1.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1244 -119.5039 -124.5529 11.0546 4.9776 3.3060

JOB |

Energies

Energy Value Units
SCF Done: -919.515539817 Eh
Zero-point correction 0.345456 Eh
Thermal correction to Energy 0.364601 Eh
Thermal correction to Enthalpy 0.365545 Eh
Thermal correction to Gibbs Free Energy 0.297110 Eh
Sum of electronic and zero-point Energies -919.170084 Eh
Sum of electronic and thermal Energies -919.150939 Eh
Sum of electronic and thermal Enthalpies -919.149995 Eh
Sum of electronic and thermal Free Energies -919.218430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 0.8500 -0.3948 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0996 -119.6551 -124.4552 10.8073 5.5179 3.3845

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