GENERAL INFO

Title: 000256798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.601503018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9394 1.1075 1.7194 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4126 -76.7701 -70.7276 4.8665 -1.1457 -4.4812

JOB |

Energies

Energy Value Units
SCF Done: -541.601522419 Eh
Zero-point correction 0.265972 Eh
Thermal correction to Energy 0.277650 Eh
Thermal correction to Enthalpy 0.278594 Eh
Thermal correction to Gibbs Free Energy 0.229468 Eh
Sum of electronic and zero-point Energies -541.335550 Eh
Sum of electronic and thermal Energies -541.323872 Eh
Sum of electronic and thermal Enthalpies -541.322928 Eh
Sum of electronic and thermal Free Energies -541.372054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9533 -1.0626 1.7319 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2585 -76.6936 -70.9100 5.0013 1.1073 4.5428

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