GENERAL INFO

Title: 000061522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44798
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: -466.432230178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 -2.6796 -1.1359 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7114 -72.5138 -68.1732 -10.6761 -7.3400 0.0460

JOB |

Energies

Energy Value Units
SCF Done: -466.432195710 Eh
Zero-point correction 0.254787 Eh
Thermal correction to Energy 0.269186 Eh
Thermal correction to Enthalpy 0.270130 Eh
Thermal correction to Gibbs Free Energy 0.211374 Eh
Sum of electronic and zero-point Energies -466.177408 Eh
Sum of electronic and thermal Energies -466.163010 Eh
Sum of electronic and thermal Enthalpies -466.162066 Eh
Sum of electronic and thermal Free Energies -466.220822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1250 -2.8132 0.8107 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0776 -72.5413 -68.4443 11.9425 -6.2127 -0.3259

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