GENERAL INFO

Title: 000283952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O2
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: -765.173014305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1753 0.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4922 -116.2103 -98.8265 5.0421 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -765.173009475 Eh
Zero-point correction 0.210310 Eh
Thermal correction to Energy 0.223220 Eh
Thermal correction to Enthalpy 0.224164 Eh
Thermal correction to Gibbs Free Energy 0.170247 Eh
Sum of electronic and zero-point Energies -764.962699 Eh
Sum of electronic and thermal Energies -764.949790 Eh
Sum of electronic and thermal Enthalpies -764.948846 Eh
Sum of electronic and thermal Free Energies -765.002762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1752 0.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4133 -116.2896 -98.8350 4.7528 -0.0003 0.0002

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