GENERAL INFO

Title: 000298004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188740
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: -809.173408603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4793 -4.4875 -0.1925 4.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1311 -130.1814 -114.3698 -1.5195 -0.4377 -0.6537

JOB |

Energies

Energy Value Units
SCF Done: -809.173411775 Eh
Zero-point correction 0.326477 Eh
Thermal correction to Energy 0.344081 Eh
Thermal correction to Enthalpy 0.345026 Eh
Thermal correction to Gibbs Free Energy 0.282164 Eh
Sum of electronic and zero-point Energies -808.846935 Eh
Sum of electronic and thermal Energies -808.829330 Eh
Sum of electronic and thermal Enthalpies -808.828386 Eh
Sum of electronic and thermal Free Energies -808.891248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4912 -4.4872 0.1649 4.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0970 -130.6944 -114.3692 1.5045 -0.2302 0.6088

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