GENERAL INFO

Title: 000037589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 2
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: -767.578360048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 0.7506 -0.0347 0.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0018 -99.2183 -104.6139 5.7653 -1.2175 -0.2205

JOB |

Energies

Energy Value Units
SCF Done: -767.578374520 Eh
Zero-point correction 0.253750 Eh
Thermal correction to Energy 0.268837 Eh
Thermal correction to Enthalpy 0.269782 Eh
Thermal correction to Gibbs Free Energy 0.210516 Eh
Sum of electronic and zero-point Energies -767.324625 Eh
Sum of electronic and thermal Energies -767.309537 Eh
Sum of electronic and thermal Enthalpies -767.308593 Eh
Sum of electronic and thermal Free Energies -767.367858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2515 0.7474 0.0463 0.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0653 -99.0259 -104.5779 5.7580 -0.8132 0.1888

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