GENERAL INFO

Title: 000211350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126308
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: -846.277038695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7346 -1.0576 1.3043 1.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4282 -119.6533 -106.9220 12.1992 11.2289 4.3026

JOB |

Energies

Energy Value Units
SCF Done: -846.276970653 Eh
Zero-point correction 0.322783 Eh
Thermal correction to Energy 0.341762 Eh
Thermal correction to Enthalpy 0.342706 Eh
Thermal correction to Gibbs Free Energy 0.274493 Eh
Sum of electronic and zero-point Energies -845.954188 Eh
Sum of electronic and thermal Energies -845.935209 Eh
Sum of electronic and thermal Enthalpies -845.934264 Eh
Sum of electronic and thermal Free Energies -846.002477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7648 0.4243 -1.6110 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8223 -113.7596 -112.4812 -15.9209 -5.2753 7.6593

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