GENERAL INFO

Title: 000056831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -1016.90010622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3669 1.4847 0.9579 2.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2790 -140.7441 -136.3247 -3.3634 -4.3740 2.5997

JOB |

Energies

Energy Value Units
SCF Done: -1016.90006467 Eh
Zero-point correction 0.378372 Eh
Thermal correction to Energy 0.400590 Eh
Thermal correction to Enthalpy 0.401534 Eh
Thermal correction to Gibbs Free Energy 0.323727 Eh
Sum of electronic and zero-point Energies -1016.521692 Eh
Sum of electronic and thermal Energies -1016.499475 Eh
Sum of electronic and thermal Enthalpies -1016.498530 Eh
Sum of electronic and thermal Free Energies -1016.576337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4140 -1.6117 0.5460 2.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0130 -139.2864 -137.8046 -5.7835 4.1458 -3.2895

Report data Creative Commons License
This HTML file Creative Commons License