GENERAL INFO

Title: 000050547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32813
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: -734.030969992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 1.4008 -0.0963 1.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9246 -95.7863 -114.6766 0.1661 -0.1577 -0.5575

JOB |

Energies

Energy Value Units
SCF Done: -734.030896992 Eh
Zero-point correction 0.319682 Eh
Thermal correction to Energy 0.337678 Eh
Thermal correction to Enthalpy 0.338622 Eh
Thermal correction to Gibbs Free Energy 0.270928 Eh
Sum of electronic and zero-point Energies -733.711215 Eh
Sum of electronic and thermal Energies -733.693219 Eh
Sum of electronic and thermal Enthalpies -733.692275 Eh
Sum of electronic and thermal Free Energies -733.759969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3760 -1.3736 0.0546 1.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8946 -95.5901 -114.6874 0.2306 0.3936 -0.0421

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