GENERAL INFO

Title: 000006620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 2
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: -809.186687454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -1.2509 0.0047 1.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1731 -115.1984 -104.7211 -0.0375 17.0996 -0.0884

JOB |

Energies

Energy Value Units
SCF Done: -809.186751063 Eh
Zero-point correction 0.322111 Eh
Thermal correction to Energy 0.341404 Eh
Thermal correction to Enthalpy 0.342348 Eh
Thermal correction to Gibbs Free Energy 0.274885 Eh
Sum of electronic and zero-point Energies -808.864641 Eh
Sum of electronic and thermal Energies -808.845347 Eh
Sum of electronic and thermal Enthalpies -808.844403 Eh
Sum of electronic and thermal Free Energies -808.911866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 1.2508 -0.0042 1.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0921 -115.2159 -105.8008 -0.0443 -16.9535 0.0203

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