GENERAL INFO

Title: 000078039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53422
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: -689.491860737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 0.9479 2.0171 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8273 -71.2569 -86.6262 2.9596 5.7463 -3.4164

JOB |

Energies

Energy Value Units
SCF Done: -689.491844278 Eh
Zero-point correction 0.225257 Eh
Thermal correction to Energy 0.240379 Eh
Thermal correction to Enthalpy 0.241323 Eh
Thermal correction to Gibbs Free Energy 0.181913 Eh
Sum of electronic and zero-point Energies -689.266588 Eh
Sum of electronic and thermal Energies -689.251466 Eh
Sum of electronic and thermal Enthalpies -689.250522 Eh
Sum of electronic and thermal Free Energies -689.309931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9864 0.0210 -2.0471 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4289 -69.3979 -87.1772 -0.4832 -6.6679 0.2079

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