GENERAL INFO

Title: 000226163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O
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: -730.453079521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 -0.3308 -0.1216 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9907 -98.0790 -102.1285 -0.9301 1.0227 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -730.453086995 Eh
Zero-point correction 0.256108 Eh
Thermal correction to Energy 0.270389 Eh
Thermal correction to Enthalpy 0.271334 Eh
Thermal correction to Gibbs Free Energy 0.213000 Eh
Sum of electronic and zero-point Energies -730.196979 Eh
Sum of electronic and thermal Energies -730.182698 Eh
Sum of electronic and thermal Enthalpies -730.181753 Eh
Sum of electronic and thermal Free Energies -730.240087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9572 -0.3576 0.1142 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7071 -98.0451 -102.2929 -0.5582 0.9150 -0.5462

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