GENERAL INFO

Title: 000084154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55046
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: -689.444389869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1179 3.5334 1.5502 5.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1133 -71.0312 -85.0325 -4.7655 -2.1030 0.3448

JOB |

Energies

Energy Value Units
SCF Done: -689.444375563 Eh
Zero-point correction 0.224903 Eh
Thermal correction to Energy 0.239834 Eh
Thermal correction to Enthalpy 0.240778 Eh
Thermal correction to Gibbs Free Energy 0.181353 Eh
Sum of electronic and zero-point Energies -689.219472 Eh
Sum of electronic and thermal Energies -689.204542 Eh
Sum of electronic and thermal Enthalpies -689.203598 Eh
Sum of electronic and thermal Free Energies -689.263023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0811 3.6706 1.3103 5.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1658 -71.6623 -84.9911 -4.9583 -1.8004 -0.3579

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