GENERAL INFO

Title: 000261685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.978439425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1399 -1.1340 -1.5569 1.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7259 -111.8552 -110.3913 -7.8425 -1.0602 -1.9143

JOB |

Energies

Energy Value Units
SCF Done: -807.978361726 Eh
Zero-point correction 0.306533 Eh
Thermal correction to Energy 0.321805 Eh
Thermal correction to Enthalpy 0.322749 Eh
Thermal correction to Gibbs Free Energy 0.262216 Eh
Sum of electronic and zero-point Energies -807.671829 Eh
Sum of electronic and thermal Energies -807.656557 Eh
Sum of electronic and thermal Enthalpies -807.655613 Eh
Sum of electronic and thermal Free Energies -807.716146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1079 1.3668 1.3605 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0987 -113.0562 -109.6424 7.3991 0.1007 -1.3568

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