GENERAL INFO

Title: 000118683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.322397902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3920 -1.5323 -1.3521 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9833 -82.2646 -84.7565 -8.9082 8.3234 0.5016

JOB |

Energies

Energy Value Units
SCF Done: -688.322393902 Eh
Zero-point correction 0.203365 Eh
Thermal correction to Energy 0.217200 Eh
Thermal correction to Enthalpy 0.218144 Eh
Thermal correction to Gibbs Free Energy 0.161450 Eh
Sum of electronic and zero-point Energies -688.119029 Eh
Sum of electronic and thermal Energies -688.105194 Eh
Sum of electronic and thermal Enthalpies -688.104250 Eh
Sum of electronic and thermal Free Energies -688.160944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4121 1.4886 -1.3941 2.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2855 -82.1297 -84.6284 -9.3609 -7.9994 -0.3012

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