GENERAL INFO

Title: 000249490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O3
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: -846.248865160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3387 0.1356 1.3419 1.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4524 -121.4151 -98.5756 -1.2653 0.1801 -2.4073

JOB |

Energies

Energy Value Units
SCF Done: -846.248842071 Eh
Zero-point correction 0.323077 Eh
Thermal correction to Energy 0.342148 Eh
Thermal correction to Enthalpy 0.343092 Eh
Thermal correction to Gibbs Free Energy 0.273125 Eh
Sum of electronic and zero-point Energies -845.925765 Eh
Sum of electronic and thermal Energies -845.906694 Eh
Sum of electronic and thermal Enthalpies -845.905750 Eh
Sum of electronic and thermal Free Energies -845.975717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4549 -0.8241 0.9012 1.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4195 -101.7053 -118.0938 1.1179 2.6793 -7.9002

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