GENERAL INFO

Title: 000088296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.414374107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 -1.3562 -1.1599 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1650 -70.7474 -69.5087 -4.2516 -2.2953 -1.0068

JOB |

Energies

Energy Value Units
SCF Done: -466.414423138 Eh
Zero-point correction 0.258964 Eh
Thermal correction to Energy 0.270350 Eh
Thermal correction to Enthalpy 0.271295 Eh
Thermal correction to Gibbs Free Energy 0.223496 Eh
Sum of electronic and zero-point Energies -466.155459 Eh
Sum of electronic and thermal Energies -466.144073 Eh
Sum of electronic and thermal Enthalpies -466.143129 Eh
Sum of electronic and thermal Free Energies -466.190927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0765 1.2561 1.2658 1.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2682 -70.6396 -69.6214 4.0510 2.6788 -1.0613

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