GENERAL INFO

Title: 000049076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29951
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: -866.853001415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8679 1.2638 2.4726 2.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1417 -118.8482 -121.8006 -9.4623 -1.0506 -2.1384

JOB |

Energies

Energy Value Units
SCF Done: -866.852832212 Eh
Zero-point correction 0.387521 Eh
Thermal correction to Energy 0.406697 Eh
Thermal correction to Enthalpy 0.407641 Eh
Thermal correction to Gibbs Free Energy 0.337941 Eh
Sum of electronic and zero-point Energies -866.465311 Eh
Sum of electronic and thermal Energies -866.446136 Eh
Sum of electronic and thermal Enthalpies -866.445192 Eh
Sum of electronic and thermal Free Energies -866.514891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7603 -0.7948 -2.6935 2.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6894 -118.7318 -122.8603 8.8579 2.8039 -1.8665

Report data Creative Commons License
This HTML file Creative Commons License