GENERAL INFO

Title: 000263980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2
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: -772.314164847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 4.8208 0.8567 4.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7409 -119.3138 -104.2354 -1.2099 12.9820 -1.3821

JOB |

Energies

Energy Value Units
SCF Done: -772.314325016 Eh
Zero-point correction 0.343120 Eh
Thermal correction to Energy 0.360237 Eh
Thermal correction to Enthalpy 0.361182 Eh
Thermal correction to Gibbs Free Energy 0.297680 Eh
Sum of electronic and zero-point Energies -771.971205 Eh
Sum of electronic and thermal Energies -771.954088 Eh
Sum of electronic and thermal Enthalpies -771.953143 Eh
Sum of electronic and thermal Free Energies -772.016645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1567 4.4742 1.9872 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5166 -118.2463 -105.9294 -4.4981 12.5198 -4.7414

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