GENERAL INFO

Title: 000290088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182865
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: -809.180049353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2701 -2.7247 0.6395 5.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1325 -114.0515 -114.6067 25.3259 -0.6172 1.6760

JOB |

Energies

Energy Value Units
SCF Done: -809.180048417 Eh
Zero-point correction 0.326014 Eh
Thermal correction to Energy 0.343704 Eh
Thermal correction to Enthalpy 0.344648 Eh
Thermal correction to Gibbs Free Energy 0.281199 Eh
Sum of electronic and zero-point Energies -808.854034 Eh
Sum of electronic and thermal Energies -808.836345 Eh
Sum of electronic and thermal Enthalpies -808.835400 Eh
Sum of electronic and thermal Free Energies -808.898849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2136 2.8084 0.6527 5.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7920 -115.1614 -114.6565 25.1665 0.8060 -1.7553

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