GENERAL INFO

Title: 000088229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56635
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: -541.513133639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4329 -71.3198 -77.7144 -15.2809 0.0044 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -541.513130353 Eh
Zero-point correction 0.258369 Eh
Thermal correction to Energy 0.274070 Eh
Thermal correction to Enthalpy 0.275014 Eh
Thermal correction to Gibbs Free Energy 0.212004 Eh
Sum of electronic and zero-point Energies -541.254762 Eh
Sum of electronic and thermal Energies -541.239060 Eh
Sum of electronic and thermal Enthalpies -541.238116 Eh
Sum of electronic and thermal Free Energies -541.301127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1427 -71.6101 -77.7144 -15.4586 0.0005 -0.0006

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