GENERAL INFO

Title: 000176674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 2
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: -994.655200329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2430 0.1150 0.2054 4.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9170 -137.0004 -132.1500 -13.0128 3.3921 2.7355

JOB |

Energies

Energy Value Units
SCF Done: -994.655231369 Eh
Zero-point correction 0.345693 Eh
Thermal correction to Energy 0.367048 Eh
Thermal correction to Enthalpy 0.367992 Eh
Thermal correction to Gibbs Free Energy 0.292332 Eh
Sum of electronic and zero-point Energies -994.309538 Eh
Sum of electronic and thermal Energies -994.288184 Eh
Sum of electronic and thermal Enthalpies -994.287239 Eh
Sum of electronic and thermal Free Energies -994.362899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0474 -0.8578 -0.9710 4.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8848 -129.8318 -141.5920 6.8418 -5.4939 1.6480

Report data Creative Commons License
This HTML file Creative Commons License