GENERAL INFO

Title: 000107210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85387
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: -694.044025101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6935 -0.3512 -2.9874 3.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2602 -94.6282 -91.8979 -1.2891 0.1179 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -694.043985728 Eh
Zero-point correction 0.301568 Eh
Thermal correction to Energy 0.317701 Eh
Thermal correction to Enthalpy 0.318645 Eh
Thermal correction to Gibbs Free Energy 0.256938 Eh
Sum of electronic and zero-point Energies -693.742418 Eh
Sum of electronic and thermal Energies -693.726285 Eh
Sum of electronic and thermal Enthalpies -693.725341 Eh
Sum of electronic and thermal Free Energies -693.787048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6311 0.9843 2.8563 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0724 -94.2266 -92.8538 -0.2639 -0.4021 0.9751

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