GENERAL INFO

Title: 000298270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O6
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: -993.152804460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 -4.8293 1.1501 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3485 -115.3259 -120.3167 -3.3734 6.9923 5.8121

JOB |

Energies

Energy Value Units
SCF Done: -993.152792896 Eh
Zero-point correction 0.278482 Eh
Thermal correction to Energy 0.298649 Eh
Thermal correction to Enthalpy 0.299593 Eh
Thermal correction to Gibbs Free Energy 0.225618 Eh
Sum of electronic and zero-point Energies -992.874311 Eh
Sum of electronic and thermal Energies -992.854144 Eh
Sum of electronic and thermal Enthalpies -992.853200 Eh
Sum of electronic and thermal Free Energies -992.927175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3224 4.9363 0.1629 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0184 -117.5008 -117.8143 -4.0513 -5.9877 -5.3240

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