GENERAL INFO

Title: 000078095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53396
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: -694.032183834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2400 0.3687 0.9259 1.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5229 -90.5543 -100.1660 -2.2029 5.7582 7.8109

JOB |

Energies

Energy Value Units
SCF Done: -694.032210596 Eh
Zero-point correction 0.294498 Eh
Thermal correction to Energy 0.313426 Eh
Thermal correction to Enthalpy 0.314370 Eh
Thermal correction to Gibbs Free Energy 0.245355 Eh
Sum of electronic and zero-point Energies -693.737713 Eh
Sum of electronic and thermal Energies -693.718784 Eh
Sum of electronic and thermal Enthalpies -693.717840 Eh
Sum of electronic and thermal Free Energies -693.786856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2873 0.3095 -0.8831 1.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4397 -90.3948 -100.2765 1.8847 5.6665 -7.8792

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