GENERAL INFO

Title: 000085464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54258
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: -694.067119166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 1.8636 2.7986 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3760 -92.8938 -91.9366 2.3804 2.7785 -7.0421

JOB |

Energies

Energy Value Units
SCF Done: -694.067127184 Eh
Zero-point correction 0.303430 Eh
Thermal correction to Energy 0.318491 Eh
Thermal correction to Enthalpy 0.319435 Eh
Thermal correction to Gibbs Free Energy 0.260055 Eh
Sum of electronic and zero-point Energies -693.763697 Eh
Sum of electronic and thermal Energies -693.748637 Eh
Sum of electronic and thermal Enthalpies -693.747692 Eh
Sum of electronic and thermal Free Energies -693.807072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 1.8330 -2.8189 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4255 -92.8022 -91.9732 -2.4150 2.8377 7.0657

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