GENERAL INFO

Title: 000139049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -805.530607562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -0.5435 -1.1089 1.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8158 -88.7139 -120.6773 0.1287 -0.5358 -4.9700

JOB |

Energies

Energy Value Units
SCF Done: -805.530602431 Eh
Zero-point correction 0.256646 Eh
Thermal correction to Energy 0.273762 Eh
Thermal correction to Enthalpy 0.274706 Eh
Thermal correction to Gibbs Free Energy 0.208582 Eh
Sum of electronic and zero-point Energies -805.273956 Eh
Sum of electronic and thermal Energies -805.256841 Eh
Sum of electronic and thermal Enthalpies -805.255897 Eh
Sum of electronic and thermal Free Energies -805.322020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 -0.5638 -1.1024 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8223 -88.7328 -120.4383 -0.0625 0.0077 -5.2157

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