GENERAL INFO

Title: 000284613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.423182800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5636 0.0005 -0.1440 8.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5195 -97.0706 -95.0461 -0.0010 0.3476 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -765.423183267 Eh
Zero-point correction 0.224577 Eh
Thermal correction to Energy 0.236847 Eh
Thermal correction to Enthalpy 0.237791 Eh
Thermal correction to Gibbs Free Energy 0.185873 Eh
Sum of electronic and zero-point Energies -765.198606 Eh
Sum of electronic and thermal Energies -765.186337 Eh
Sum of electronic and thermal Enthalpies -765.185392 Eh
Sum of electronic and thermal Free Energies -765.237310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5648 0.0000 -0.0005 8.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0317 -97.0706 -95.0394 0.0001 -0.0046 0.0000

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