GENERAL INFO

Title: 000231076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.148533826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7151 -0.2876 0.2696 2.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5999 -106.7899 -108.9451 -3.7940 -0.8562 1.6222

JOB |

Energies

Energy Value Units
SCF Done: -809.148506252 Eh
Zero-point correction 0.325040 Eh
Thermal correction to Energy 0.343508 Eh
Thermal correction to Enthalpy 0.344452 Eh
Thermal correction to Gibbs Free Energy 0.274190 Eh
Sum of electronic and zero-point Energies -808.823466 Eh
Sum of electronic and thermal Energies -808.804998 Eh
Sum of electronic and thermal Enthalpies -808.804054 Eh
Sum of electronic and thermal Free Energies -808.874316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6690 -0.6240 0.1187 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2272 -105.7814 -108.8298 -4.3509 -0.9648 1.9205

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