GENERAL INFO

Title: 000081722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52784
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: -466.432006771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 -1.2572 1.4350 1.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4814 -66.1390 -71.0333 2.1685 -4.3084 2.9080

JOB |

Energies

Energy Value Units
SCF Done: -466.432009579 Eh
Zero-point correction 0.257593 Eh
Thermal correction to Energy 0.269899 Eh
Thermal correction to Enthalpy 0.270843 Eh
Thermal correction to Gibbs Free Energy 0.220098 Eh
Sum of electronic and zero-point Energies -466.174417 Eh
Sum of electronic and thermal Energies -466.162111 Eh
Sum of electronic and thermal Enthalpies -466.161167 Eh
Sum of electronic and thermal Free Energies -466.211911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0759 -1.1944 -1.4867 1.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3991 -65.9848 -71.3031 -1.9384 -4.2475 -2.7645

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