GENERAL INFO

Title: 000270544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172794
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: -731.646231575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9514 -0.2174 -2.2150 3.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4014 -98.9137 -105.0130 1.3921 7.8427 -1.0777

JOB |

Energies

Energy Value Units
SCF Done: -731.646227635 Eh
Zero-point correction 0.279246 Eh
Thermal correction to Energy 0.293854 Eh
Thermal correction to Enthalpy 0.294798 Eh
Thermal correction to Gibbs Free Energy 0.236699 Eh
Sum of electronic and zero-point Energies -731.366981 Eh
Sum of electronic and thermal Energies -731.352374 Eh
Sum of electronic and thermal Enthalpies -731.351429 Eh
Sum of electronic and thermal Free Energies -731.409528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9658 0.0831 -2.2051 3.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2770 -98.8052 -105.1625 0.6853 -7.8938 0.6189

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