GENERAL INFO

Title: 000097637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 1
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: -651.887571612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8816 -3.4617 -1.8543 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2706 -91.3795 -97.2050 -5.1984 -3.0129 2.9406

JOB |

Energies

Energy Value Units
SCF Done: -651.887597780 Eh
Zero-point correction 0.197356 Eh
Thermal correction to Energy 0.210525 Eh
Thermal correction to Enthalpy 0.211469 Eh
Thermal correction to Gibbs Free Energy 0.154861 Eh
Sum of electronic and zero-point Energies -651.690242 Eh
Sum of electronic and thermal Energies -651.677073 Eh
Sum of electronic and thermal Enthalpies -651.676129 Eh
Sum of electronic and thermal Free Energies -651.732737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7997 -3.9652 0.0265 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0071 -90.3897 -98.3573 5.3741 0.1135 0.2026

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