GENERAL INFO

Title: 000238560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.834944188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8103 -1.0405 -1.7964 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1783 -100.9324 -107.6525 -1.7550 4.9478 -6.7972

JOB |

Energies

Energy Value Units
SCF Done: -732.834927098 Eh
Zero-point correction 0.297668 Eh
Thermal correction to Energy 0.314481 Eh
Thermal correction to Enthalpy 0.315425 Eh
Thermal correction to Gibbs Free Energy 0.249978 Eh
Sum of electronic and zero-point Energies -732.537259 Eh
Sum of electronic and thermal Energies -732.520446 Eh
Sum of electronic and thermal Enthalpies -732.519502 Eh
Sum of electronic and thermal Free Energies -732.584949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7162 1.2114 -1.7813 2.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7750 -101.0195 -107.9387 -1.9055 -5.4508 6.0100

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