GENERAL INFO

Title: 000090840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.098713533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8372 5.1610 1.0014 5.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8126 -68.9592 -59.3908 7.8925 0.9298 -1.2488

JOB |

Energies

Energy Value Units
SCF Done: -463.098721877 Eh
Zero-point correction 0.207671 Eh
Thermal correction to Energy 0.218358 Eh
Thermal correction to Enthalpy 0.219302 Eh
Thermal correction to Gibbs Free Energy 0.171012 Eh
Sum of electronic and zero-point Energies -462.891050 Eh
Sum of electronic and thermal Energies -462.880364 Eh
Sum of electronic and thermal Enthalpies -462.879420 Eh
Sum of electronic and thermal Free Energies -462.927710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6115 -5.1795 1.0666 5.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2397 -70.2186 -59.4726 7.9123 -1.0558 1.6220

Report data Creative Commons License
This HTML file Creative Commons License