GENERAL INFO

Title: 000112098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 3
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: -694.026726902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 1.2713 0.4904 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1051 -84.4066 -98.2205 0.7375 -4.5960 -3.6230

JOB |

Energies

Energy Value Units
SCF Done: -694.026765774 Eh
Zero-point correction 0.297718 Eh
Thermal correction to Energy 0.314910 Eh
Thermal correction to Enthalpy 0.315855 Eh
Thermal correction to Gibbs Free Energy 0.252977 Eh
Sum of electronic and zero-point Energies -693.729047 Eh
Sum of electronic and thermal Energies -693.711855 Eh
Sum of electronic and thermal Enthalpies -693.710911 Eh
Sum of electronic and thermal Free Energies -693.773789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0955 1.4962 -0.2219 1.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4644 -86.0962 -96.2630 0.2382 -4.3616 6.2067

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