GENERAL INFO

Title: 000092301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60090
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: -465.186336377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1555 1.2605 0.3561 2.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3078 -68.2285 -68.8719 0.5914 0.1155 1.4314

JOB |

Energies

Energy Value Units
SCF Done: -465.186371729 Eh
Zero-point correction 0.231110 Eh
Thermal correction to Energy 0.244788 Eh
Thermal correction to Enthalpy 0.245732 Eh
Thermal correction to Gibbs Free Energy 0.190206 Eh
Sum of electronic and zero-point Energies -464.955261 Eh
Sum of electronic and thermal Energies -464.941584 Eh
Sum of electronic and thermal Enthalpies -464.940639 Eh
Sum of electronic and thermal Free Energies -464.996166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2379 1.1194 0.3177 2.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7447 -68.1455 -68.8766 1.0461 0.1721 1.4395

Report data Creative Commons License
This HTML file Creative Commons License