GENERAL INFO

Title: 000101923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.188772332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2006 1.3345 1.8079 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3122 -66.7170 -67.7026 4.0040 4.5174 -3.1339

JOB |

Energies

Energy Value Units
SCF Done: -465.188739765 Eh
Zero-point correction 0.234859 Eh
Thermal correction to Energy 0.246340 Eh
Thermal correction to Enthalpy 0.247284 Eh
Thermal correction to Gibbs Free Energy 0.198378 Eh
Sum of electronic and zero-point Energies -464.953881 Eh
Sum of electronic and thermal Energies -464.942400 Eh
Sum of electronic and thermal Enthalpies -464.941456 Eh
Sum of electronic and thermal Free Energies -464.990362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3009 -1.2310 1.8115 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9155 -66.3840 -67.6681 3.9401 -4.7444 2.9228

Report data Creative Commons License
This HTML file Creative Commons License