GENERAL INFO

Title: 000166366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.375916632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6542 1.2067 0.0736 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0308 -75.4378 -71.6705 8.1136 0.0466 0.8181

JOB |

Energies

Energy Value Units
SCF Done: -540.375899411 Eh
Zero-point correction 0.235875 Eh
Thermal correction to Energy 0.250695 Eh
Thermal correction to Enthalpy 0.251640 Eh
Thermal correction to Gibbs Free Energy 0.191687 Eh
Sum of electronic and zero-point Energies -540.140025 Eh
Sum of electronic and thermal Energies -540.125204 Eh
Sum of electronic and thermal Enthalpies -540.124260 Eh
Sum of electronic and thermal Free Energies -540.184212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6618 1.2049 -0.0022 1.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9290 -75.4100 -71.8125 7.9975 -0.3453 1.2501

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