GENERAL INFO

Title: 000006813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.197543657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0463 0.6615 -4.0390 4.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7349 -88.5541 -102.4867 -4.0670 0.1616 2.2572

JOB |

Energies

Energy Value Units
SCF Done: -764.197516521 Eh
Zero-point correction 0.200628 Eh
Thermal correction to Energy 0.214745 Eh
Thermal correction to Enthalpy 0.215690 Eh
Thermal correction to Gibbs Free Energy 0.157815 Eh
Sum of electronic and zero-point Energies -763.996888 Eh
Sum of electronic and thermal Energies -763.982771 Eh
Sum of electronic and thermal Enthalpies -763.981827 Eh
Sum of electronic and thermal Free Energies -764.039701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1290 1.3087 3.8550 4.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1381 -90.0444 -101.8481 3.0611 -1.3327 -4.1349

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