GENERAL INFO

Title: 000122415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91952
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: -466.401310006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.8623 0.0000 2.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0039 -80.4848 -67.2142 0.0004 -0.5209 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -466.401308029 Eh
Zero-point correction 0.261023 Eh
Thermal correction to Energy 0.271976 Eh
Thermal correction to Enthalpy 0.272921 Eh
Thermal correction to Gibbs Free Energy 0.225467 Eh
Sum of electronic and zero-point Energies -466.140285 Eh
Sum of electronic and thermal Energies -466.129332 Eh
Sum of electronic and thermal Enthalpies -466.128387 Eh
Sum of electronic and thermal Free Energies -466.175841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.8623 0.0000 2.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0087 -80.7182 -67.2093 0.0003 0.5311 0.0001

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