GENERAL INFO

Title: 000265187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166808
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: -731.626084690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3333 -2.8053 -0.0256 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1108 -87.9189 -104.0738 -0.5983 -2.5788 0.1294

JOB |

Energies

Energy Value Units
SCF Done: -731.626075601 Eh
Zero-point correction 0.278263 Eh
Thermal correction to Energy 0.293401 Eh
Thermal correction to Enthalpy 0.294345 Eh
Thermal correction to Gibbs Free Energy 0.234060 Eh
Sum of electronic and zero-point Energies -731.347813 Eh
Sum of electronic and thermal Energies -731.332675 Eh
Sum of electronic and thermal Enthalpies -731.331730 Eh
Sum of electronic and thermal Free Energies -731.392016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5616 2.5966 0.0888 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5501 -88.5300 -104.5781 -0.1008 2.1041 -1.1815

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