GENERAL INFO

Title: 000185705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 1
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: -731.652258675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0029 -2.1960 -0.0291 2.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5480 -103.7736 -110.1962 -4.1790 1.5461 1.9494

JOB |

Energies

Energy Value Units
SCF Done: -731.652268286 Eh
Zero-point correction 0.278670 Eh
Thermal correction to Energy 0.294076 Eh
Thermal correction to Enthalpy 0.295021 Eh
Thermal correction to Gibbs Free Energy 0.236158 Eh
Sum of electronic and zero-point Energies -731.373598 Eh
Sum of electronic and thermal Energies -731.358192 Eh
Sum of electronic and thermal Enthalpies -731.357248 Eh
Sum of electronic and thermal Free Energies -731.416110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 2.0538 0.0179 2.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8042 -102.5273 -110.1879 5.3109 -2.0549 1.4732

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