GENERAL INFO

Title: 000161566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101620
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: -689.459721240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 3.5812 3.3456 4.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3092 -76.8827 -81.6456 -0.1460 1.0107 -4.0696

JOB |

Energies

Energy Value Units
SCF Done: -689.459719700 Eh
Zero-point correction 0.224680 Eh
Thermal correction to Energy 0.239652 Eh
Thermal correction to Enthalpy 0.240596 Eh
Thermal correction to Gibbs Free Energy 0.181699 Eh
Sum of electronic and zero-point Energies -689.235040 Eh
Sum of electronic and thermal Energies -689.220068 Eh
Sum of electronic and thermal Enthalpies -689.219123 Eh
Sum of electronic and thermal Free Energies -689.278021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1240 -3.1816 3.7367 4.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4655 -75.2694 -82.4873 -0.5297 -0.7823 3.0537

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