GENERAL INFO

Title: 000005585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2608
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: -765.401539152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1118 4.9009 -0.0012 7.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2704 -92.6694 -100.5485 13.7027 -0.0008 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -765.401539068 Eh
Zero-point correction 0.221928 Eh
Thermal correction to Energy 0.237047 Eh
Thermal correction to Enthalpy 0.237991 Eh
Thermal correction to Gibbs Free Energy 0.180121 Eh
Sum of electronic and zero-point Energies -765.179611 Eh
Sum of electronic and thermal Energies -765.164492 Eh
Sum of electronic and thermal Enthalpies -765.163548 Eh
Sum of electronic and thermal Free Energies -765.221418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0371 4.9777 0.0012 7.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1037 -92.9158 -100.5485 -13.8333 -0.0018 -0.0027

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