GENERAL INFO

Title: 000167915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -809.178369659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 0.0225 -0.0557 0.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5983 -120.5371 -102.3876 0.7087 -22.5572 -0.1445

JOB |

Energies

Energy Value Units
SCF Done: -809.178395244 Eh
Zero-point correction 0.323747 Eh
Thermal correction to Energy 0.342461 Eh
Thermal correction to Enthalpy 0.343405 Eh
Thermal correction to Gibbs Free Energy 0.276179 Eh
Sum of electronic and zero-point Energies -808.854648 Eh
Sum of electronic and thermal Energies -808.835934 Eh
Sum of electronic and thermal Enthalpies -808.834990 Eh
Sum of electronic and thermal Free Energies -808.902216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0323 0.0256 0.0542 0.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4593 -120.4935 -102.5685 -1.9524 -22.4950 1.0196

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