GENERAL INFO

Title: 000176858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 3
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: -1069.78748200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8902 3.0321 -3.4800 4.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5328 -130.4574 -152.1044 -7.5721 7.5858 4.6859

JOB |

Energies

Energy Value Units
SCF Done: -1069.78745691 Eh
Zero-point correction 0.348581 Eh
Thermal correction to Energy 0.372132 Eh
Thermal correction to Enthalpy 0.373076 Eh
Thermal correction to Gibbs Free Energy 0.290719 Eh
Sum of electronic and zero-point Energies -1069.438875 Eh
Sum of electronic and thermal Energies -1069.415325 Eh
Sum of electronic and thermal Enthalpies -1069.414381 Eh
Sum of electronic and thermal Free Energies -1069.496738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9353 -1.4579 -4.3595 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3572 -130.5886 -153.3255 -4.2182 -8.4117 5.0052

Report data Creative Commons License
This HTML file Creative Commons License