GENERAL INFO

Title: 000040196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -920.717946340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1855 -0.6677 -1.7477 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3869 -117.8018 -137.3582 11.7328 1.5633 1.1098

JOB |

Energies

Energy Value Units
SCF Done: -920.717967764 Eh
Zero-point correction 0.366332 Eh
Thermal correction to Energy 0.387213 Eh
Thermal correction to Enthalpy 0.388157 Eh
Thermal correction to Gibbs Free Energy 0.316422 Eh
Sum of electronic and zero-point Energies -920.351636 Eh
Sum of electronic and thermal Energies -920.330755 Eh
Sum of electronic and thermal Enthalpies -920.329811 Eh
Sum of electronic and thermal Free Energies -920.401546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1701 0.9967 1.6134 3.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1992 -116.5284 -137.5734 -11.3346 0.0360 -0.9162

Report data Creative Commons License
This HTML file Creative Commons License