GENERAL INFO

Title: 000060196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -978.822007497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7483 -2.5709 -0.8989 3.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1095 -112.6216 -128.1969 9.5032 -2.3003 4.4230

JOB |

Energies

Energy Value Units
SCF Done: -978.822033213 Eh
Zero-point correction 0.372875 Eh
Thermal correction to Energy 0.395578 Eh
Thermal correction to Enthalpy 0.396522 Eh
Thermal correction to Gibbs Free Energy 0.316823 Eh
Sum of electronic and zero-point Energies -978.449158 Eh
Sum of electronic and thermal Energies -978.426455 Eh
Sum of electronic and thermal Enthalpies -978.425511 Eh
Sum of electronic and thermal Free Energies -978.505210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4858 2.7339 -0.8886 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8833 -113.8101 -128.2185 9.1683 3.1349 -3.7748

Report data Creative Commons License
This HTML file Creative Commons License