GENERAL INFO

Title: 000142602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.223443232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3801 0.4753 0.3085 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9350 -60.8542 -63.2594 -2.6090 -7.0666 -0.1186

JOB |

Energies

Energy Value Units
SCF Done: -464.223468234 Eh
Zero-point correction 0.225775 Eh
Thermal correction to Energy 0.238302 Eh
Thermal correction to Enthalpy 0.239247 Eh
Thermal correction to Gibbs Free Energy 0.186682 Eh
Sum of electronic and zero-point Energies -463.997694 Eh
Sum of electronic and thermal Energies -463.985166 Eh
Sum of electronic and thermal Enthalpies -463.984222 Eh
Sum of electronic and thermal Free Energies -464.036786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4031 0.3096 0.3399 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2073 -60.4288 -63.5890 -2.3835 -7.0301 0.2138

Report data Creative Commons License
This HTML file Creative Commons License