GENERAL INFO

Title: 000109225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -693.080245823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4403 -4.3218 -0.6256 4.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9472 -91.2480 -84.1170 7.7981 -1.9110 4.0403

JOB |

Energies

Energy Value Units
SCF Done: -693.080167537 Eh
Zero-point correction 0.289050 Eh
Thermal correction to Energy 0.307523 Eh
Thermal correction to Enthalpy 0.308467 Eh
Thermal correction to Gibbs Free Energy 0.238372 Eh
Sum of electronic and zero-point Energies -692.791118 Eh
Sum of electronic and thermal Energies -692.772644 Eh
Sum of electronic and thermal Enthalpies -692.771700 Eh
Sum of electronic and thermal Free Energies -692.841796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3713 3.9876 1.8346 4.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1601 -92.9650 -82.6145 -8.4336 -0.3215 1.1652

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