GENERAL INFO

Title: 000149856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82374
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: -651.959511722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1962 0.0683 -1.1397 1.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9288 -78.6942 -99.0028 -5.3010 1.1656 4.6681

JOB |

Energies

Energy Value Units
SCF Done: -651.959514136 Eh
Zero-point correction 0.200775 Eh
Thermal correction to Energy 0.212039 Eh
Thermal correction to Enthalpy 0.212984 Eh
Thermal correction to Gibbs Free Energy 0.163919 Eh
Sum of electronic and zero-point Energies -651.758739 Eh
Sum of electronic and thermal Energies -651.747475 Eh
Sum of electronic and thermal Enthalpies -651.746531 Eh
Sum of electronic and thermal Free Energies -651.795595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1988 -0.0635 -1.1372 1.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0438 -78.6401 -98.9345 -5.2457 -1.2177 -4.6793

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