GENERAL INFO

Title: 000061875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44679
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: -466.412724982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4061 1.5041 1.4855 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6857 -68.2507 -67.2640 -7.1123 -8.8446 0.8195

JOB |

Energies

Energy Value Units
SCF Done: -466.412726732 Eh
Zero-point correction 0.254353 Eh
Thermal correction to Energy 0.268609 Eh
Thermal correction to Enthalpy 0.269553 Eh
Thermal correction to Gibbs Free Energy 0.210749 Eh
Sum of electronic and zero-point Energies -466.158374 Eh
Sum of electronic and thermal Energies -466.144118 Eh
Sum of electronic and thermal Enthalpies -466.143173 Eh
Sum of electronic and thermal Free Energies -466.201977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4071 1.5248 1.4627 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2890 -68.2102 -67.4089 -7.4478 -8.9919 0.7988

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