GENERAL INFO

Title: 000290085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O
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: -695.989337304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4227 0.5059 1.8962 2.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6511 -94.6993 -106.8519 1.0632 -7.5599 -1.3457

JOB |

Energies

Energy Value Units
SCF Done: -695.989335521 Eh
Zero-point correction 0.319905 Eh
Thermal correction to Energy 0.333811 Eh
Thermal correction to Enthalpy 0.334755 Eh
Thermal correction to Gibbs Free Energy 0.280584 Eh
Sum of electronic and zero-point Energies -695.669430 Eh
Sum of electronic and thermal Energies -695.655525 Eh
Sum of electronic and thermal Enthalpies -695.654581 Eh
Sum of electronic and thermal Free Energies -695.708751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4143 0.4901 -1.9022 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3850 -94.7325 -106.9941 -1.2715 -7.2835 1.1867

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