GENERAL INFO

Title: 000027021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18801
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: -734.023537446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1332 -0.0775 -2.7118 2.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4947 -110.3954 -106.7594 0.8696 -0.7128 -0.1111

JOB |

Energies

Energy Value Units
SCF Done: -734.023499354 Eh
Zero-point correction 0.321024 Eh
Thermal correction to Energy 0.337619 Eh
Thermal correction to Enthalpy 0.338563 Eh
Thermal correction to Gibbs Free Energy 0.277921 Eh
Sum of electronic and zero-point Energies -733.702476 Eh
Sum of electronic and thermal Energies -733.685881 Eh
Sum of electronic and thermal Enthalpies -733.684936 Eh
Sum of electronic and thermal Free Energies -733.745578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9649 -2.7747 -0.1175 2.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7359 -106.5860 -110.3990 0.2851 -0.7748 0.1027

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