GENERAL INFO

Title: 000115787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -692.844065108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2300 1.5143 -1.9309 2.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4428 -84.6768 -88.2517 -9.2554 8.6841 -0.5016

JOB |

Energies

Energy Value Units
SCF Done: -692.844034010 Eh
Zero-point correction 0.275035 Eh
Thermal correction to Energy 0.292271 Eh
Thermal correction to Enthalpy 0.293215 Eh
Thermal correction to Gibbs Free Energy 0.228775 Eh
Sum of electronic and zero-point Energies -692.568999 Eh
Sum of electronic and thermal Energies -692.551763 Eh
Sum of electronic and thermal Enthalpies -692.550819 Eh
Sum of electronic and thermal Free Energies -692.615259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1765 -1.1061 2.1948 2.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9759 -84.6792 -88.8957 7.2491 -9.8578 -1.0554

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