GENERAL INFO

Title: 000006148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -866.849645271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1162 0.9560 1.2741 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9029 -113.1870 -122.1412 -0.1829 5.0467 -8.3058

JOB |

Energies

Energy Value Units
SCF Done: -866.849630971 Eh
Zero-point correction 0.385011 Eh
Thermal correction to Energy 0.405085 Eh
Thermal correction to Enthalpy 0.406029 Eh
Thermal correction to Gibbs Free Energy 0.336843 Eh
Sum of electronic and zero-point Energies -866.464620 Eh
Sum of electronic and thermal Energies -866.444546 Eh
Sum of electronic and thermal Enthalpies -866.443602 Eh
Sum of electronic and thermal Free Energies -866.512788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 -0.9021 1.3172 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4190 -112.4188 -123.2858 -0.6951 -5.0286 7.8053

Report data Creative Commons License
This HTML file Creative Commons License