GENERAL INFO

Title: 000068321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -578.696185309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5247 0.0001 0.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2135 -80.9821 -73.0848 0.0000 -1.6740 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -578.696182634 Eh
Zero-point correction 0.258544 Eh
Thermal correction to Energy 0.273899 Eh
Thermal correction to Enthalpy 0.274843 Eh
Thermal correction to Gibbs Free Energy 0.214623 Eh
Sum of electronic and zero-point Energies -578.437639 Eh
Sum of electronic and thermal Energies -578.422284 Eh
Sum of electronic and thermal Enthalpies -578.421340 Eh
Sum of electronic and thermal Free Energies -578.481559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5247 0.0006 0.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2275 -81.0097 -73.0709 0.0028 1.7302 -0.0087

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