GENERAL INFO

Title: 000136404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -730.450544355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 -1.0464 -0.2418 1.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8997 -91.6031 -110.7503 -0.8672 1.5910 -1.9177

JOB |

Energies

Energy Value Units
SCF Done: -730.450524071 Eh
Zero-point correction 0.256235 Eh
Thermal correction to Energy 0.270470 Eh
Thermal correction to Enthalpy 0.271414 Eh
Thermal correction to Gibbs Free Energy 0.212915 Eh
Sum of electronic and zero-point Energies -730.194289 Eh
Sum of electronic and thermal Energies -730.180054 Eh
Sum of electronic and thermal Enthalpies -730.179110 Eh
Sum of electronic and thermal Free Energies -730.237609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1093 -0.9907 0.2190 1.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8834 -91.7051 -110.6890 0.7353 1.8595 2.2333

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