GENERAL INFO

Title: 000187089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -689.497806083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7022 -2.3122 -1.0753 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5995 -78.6105 -87.2534 -7.8805 -11.8450 -1.5579

JOB |

Energies

Energy Value Units
SCF Done: -689.497812219 Eh
Zero-point correction 0.223284 Eh
Thermal correction to Energy 0.237682 Eh
Thermal correction to Enthalpy 0.238626 Eh
Thermal correction to Gibbs Free Energy 0.181213 Eh
Sum of electronic and zero-point Energies -689.274528 Eh
Sum of electronic and thermal Energies -689.260130 Eh
Sum of electronic and thermal Enthalpies -689.259186 Eh
Sum of electronic and thermal Free Energies -689.316599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6900 -4.0968 0.7549 4.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4180 -90.0443 -84.2353 8.4496 -9.6976 7.5369

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