GENERAL INFO

Title: 000143238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -734.028096375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8000 -0.0039 -0.5989 3.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3735 -95.9562 -112.4739 0.0115 0.0251 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -734.027921822 Eh
Zero-point correction 0.319975 Eh
Thermal correction to Energy 0.336830 Eh
Thermal correction to Enthalpy 0.337774 Eh
Thermal correction to Gibbs Free Energy 0.276212 Eh
Sum of electronic and zero-point Energies -733.707946 Eh
Sum of electronic and thermal Energies -733.691092 Eh
Sum of electronic and thermal Enthalpies -733.690148 Eh
Sum of electronic and thermal Free Energies -733.751710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8464 -0.0018 -0.0793 3.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2562 -95.9579 -112.4118 -0.0062 -1.6397 -0.0025

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