GENERAL INFO

Title: 000260737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.996327827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4978 0.9391 1.5923 1.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6390 -94.1048 -96.5915 1.6347 -1.2733 -0.3099

JOB |

Energies

Energy Value Units
SCF Done: -767.996328885 Eh
Zero-point correction 0.282623 Eh
Thermal correction to Energy 0.299199 Eh
Thermal correction to Enthalpy 0.300143 Eh
Thermal correction to Gibbs Free Energy 0.236231 Eh
Sum of electronic and zero-point Energies -767.713706 Eh
Sum of electronic and thermal Energies -767.697130 Eh
Sum of electronic and thermal Enthalpies -767.696186 Eh
Sum of electronic and thermal Free Energies -767.760098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5127 1.0028 -1.5480 1.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5219 -94.0630 -96.7438 -1.4988 -1.1466 0.2572

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