GENERAL INFO

Title: 000151101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -691.196507118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9352 -3.0796 0.1465 4.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8947 -86.8780 -104.5270 -12.4396 0.3286 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -691.196507719 Eh
Zero-point correction 0.226387 Eh
Thermal correction to Energy 0.239939 Eh
Thermal correction to Enthalpy 0.240883 Eh
Thermal correction to Gibbs Free Energy 0.184845 Eh
Sum of electronic and zero-point Energies -690.970121 Eh
Sum of electronic and thermal Energies -690.956569 Eh
Sum of electronic and thermal Enthalpies -690.955625 Eh
Sum of electronic and thermal Free Energies -691.011663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9287 -3.0892 0.0073 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4630 -87.0236 -104.5109 -12.3058 0.0397 0.0089

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