GENERAL INFO

Title: 000249838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.842569895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0720 3.0787 -0.0198 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9918 -110.4048 -104.0808 -5.4491 0.0236 0.0483

JOB |

Energies

Energy Value Units
SCF Done: -732.842569421 Eh
Zero-point correction 0.299112 Eh
Thermal correction to Energy 0.314834 Eh
Thermal correction to Enthalpy 0.315778 Eh
Thermal correction to Gibbs Free Energy 0.253264 Eh
Sum of electronic and zero-point Energies -732.543457 Eh
Sum of electronic and thermal Energies -732.527736 Eh
Sum of electronic and thermal Enthalpies -732.526792 Eh
Sum of electronic and thermal Free Energies -732.589306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0784 3.0765 -0.0035 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9240 -110.3274 -104.0805 -5.4975 -0.0022 0.0099

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