GENERAL INFO

Title: 000052521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33906
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: -694.019276084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1022 -1.2648 1.8725 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4203 -88.8102 -96.9534 3.8191 3.0549 0.9154

JOB |

Energies

Energy Value Units
SCF Done: -694.019260306 Eh
Zero-point correction 0.298693 Eh
Thermal correction to Energy 0.315010 Eh
Thermal correction to Enthalpy 0.315954 Eh
Thermal correction to Gibbs Free Energy 0.254835 Eh
Sum of electronic and zero-point Energies -693.720567 Eh
Sum of electronic and thermal Energies -693.704250 Eh
Sum of electronic and thermal Enthalpies -693.703306 Eh
Sum of electronic and thermal Free Energies -693.764426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 0.5507 -2.1934 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0811 -92.5865 -93.6263 -4.4929 0.1408 3.5705

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