GENERAL INFO

Title: 000033071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22110
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: -919.489707488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0099 -3.9833 -2.7022 6.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2627 -136.4506 -131.5480 8.0659 1.2599 -2.5107

JOB |

Energies

Energy Value Units
SCF Done: -919.489672780 Eh
Zero-point correction 0.344690 Eh
Thermal correction to Energy 0.363018 Eh
Thermal correction to Enthalpy 0.363962 Eh
Thermal correction to Gibbs Free Energy 0.296459 Eh
Sum of electronic and zero-point Energies -919.144983 Eh
Sum of electronic and thermal Energies -919.126655 Eh
Sum of electronic and thermal Enthalpies -919.125711 Eh
Sum of electronic and thermal Free Energies -919.193214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9232 -4.8397 0.6613 6.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7445 -135.7790 -132.3944 7.1135 0.1943 4.0756

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