GENERAL INFO

Title: 000095419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.567577202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2762 0.1943 1.6618 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5304 -77.7836 -72.5613 1.1581 0.3291 0.2345

JOB |

Energies

Energy Value Units
SCF Done: -541.567580524 Eh
Zero-point correction 0.259460 Eh
Thermal correction to Energy 0.273586 Eh
Thermal correction to Enthalpy 0.274531 Eh
Thermal correction to Gibbs Free Energy 0.219517 Eh
Sum of electronic and zero-point Energies -541.308121 Eh
Sum of electronic and thermal Energies -541.293994 Eh
Sum of electronic and thermal Enthalpies -541.293050 Eh
Sum of electronic and thermal Free Energies -541.348063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2806 -0.2122 1.6562 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6205 -77.7924 -72.5691 1.0987 -0.4189 -0.2680

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