GENERAL INFO

Title: 000075142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49305
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: -688.277692873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3951 1.2828 1.0528 4.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0890 -64.6052 -84.2043 10.1880 5.3629 2.5273

JOB |

Energies

Energy Value Units
SCF Done: -688.277673867 Eh
Zero-point correction 0.203096 Eh
Thermal correction to Energy 0.216975 Eh
Thermal correction to Enthalpy 0.217919 Eh
Thermal correction to Gibbs Free Energy 0.161954 Eh
Sum of electronic and zero-point Energies -688.074578 Eh
Sum of electronic and thermal Energies -688.060699 Eh
Sum of electronic and thermal Enthalpies -688.059755 Eh
Sum of electronic and thermal Free Energies -688.115720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3643 1.2281 1.2299 4.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8501 -64.3397 -84.9559 9.8292 6.1949 1.5937

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