GENERAL INFO

Title: 000218302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.668906693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1836 1.1230 1.2903 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8508 -95.7214 -115.8607 6.5293 10.4083 -1.2630

JOB |

Energies

Energy Value Units
SCF Done: -731.668897545 Eh
Zero-point correction 0.278554 Eh
Thermal correction to Energy 0.293765 Eh
Thermal correction to Enthalpy 0.294709 Eh
Thermal correction to Gibbs Free Energy 0.235338 Eh
Sum of electronic and zero-point Energies -731.390344 Eh
Sum of electronic and thermal Energies -731.375132 Eh
Sum of electronic and thermal Enthalpies -731.374188 Eh
Sum of electronic and thermal Free Energies -731.433559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 1.4273 -0.9481 2.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3210 -97.7866 -113.9158 -8.7830 7.8821 6.4993

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