GENERAL INFO

Title: 000142520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 2
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: -806.777206536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8532 3.5595 -1.9144 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7531 -111.5194 -113.5432 6.1459 -2.7321 -0.1990

JOB |

Energies

Energy Value Units
SCF Done: -806.777234629 Eh
Zero-point correction 0.279515 Eh
Thermal correction to Energy 0.296617 Eh
Thermal correction to Enthalpy 0.297562 Eh
Thermal correction to Gibbs Free Energy 0.233761 Eh
Sum of electronic and zero-point Energies -806.497719 Eh
Sum of electronic and thermal Energies -806.480617 Eh
Sum of electronic and thermal Enthalpies -806.479673 Eh
Sum of electronic and thermal Free Energies -806.543474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5022 -3.0412 2.9940 4.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6228 -110.2963 -113.5303 -6.0152 0.1883 -0.3183

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