GENERAL INFO

Title: 000287206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185019
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: -809.122530032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8495 0.0259 -0.0631 0.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2190 -125.4748 -113.0413 -4.8319 0.4551 11.2383

JOB |

Energies

Energy Value Units
SCF Done: -809.122500752 Eh
Zero-point correction 0.326372 Eh
Thermal correction to Energy 0.342904 Eh
Thermal correction to Enthalpy 0.343848 Eh
Thermal correction to Gibbs Free Energy 0.283291 Eh
Sum of electronic and zero-point Energies -808.796128 Eh
Sum of electronic and thermal Energies -808.779597 Eh
Sum of electronic and thermal Enthalpies -808.778653 Eh
Sum of electronic and thermal Free Energies -808.839210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8483 -0.0513 -0.0682 0.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6802 -126.0779 -112.1487 -5.4319 -0.6094 -10.6527

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