GENERAL INFO

Title: 000018139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 4
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: -767.958272971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 0.0200 0.1130 0.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3180 -106.2165 -90.3039 -10.6796 1.4495 2.2135

JOB |

Energies

Energy Value Units
SCF Done: -767.958282423 Eh
Zero-point correction 0.277973 Eh
Thermal correction to Energy 0.296116 Eh
Thermal correction to Enthalpy 0.297061 Eh
Thermal correction to Gibbs Free Energy 0.227290 Eh
Sum of electronic and zero-point Energies -767.680310 Eh
Sum of electronic and thermal Energies -767.662166 Eh
Sum of electronic and thermal Enthalpies -767.661222 Eh
Sum of electronic and thermal Free Energies -767.730992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 0.1147 -0.0001 0.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4098 -90.0049 -106.3899 0.3087 10.9117 -0.7933

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