GENERAL INFO

Title: 000154338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 3
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: -765.327926603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2663 2.2941 -0.6598 3.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9985 -95.8840 -108.5152 7.9948 -0.5255 12.9730

JOB |

Energies

Energy Value Units
SCF Done: -765.327917586 Eh
Zero-point correction 0.219531 Eh
Thermal correction to Energy 0.234829 Eh
Thermal correction to Enthalpy 0.235773 Eh
Thermal correction to Gibbs Free Energy 0.177197 Eh
Sum of electronic and zero-point Energies -765.108386 Eh
Sum of electronic and thermal Energies -765.093089 Eh
Sum of electronic and thermal Enthalpies -765.092145 Eh
Sum of electronic and thermal Free Energies -765.150721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4055 -2.1335 0.7044 3.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4572 -94.8073 -108.6086 -8.3669 0.9121 13.0121

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