GENERAL INFO

Title: 000226703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O
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: -698.364897585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5165 0.4183 1.6485 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4154 -100.5732 -107.3873 1.6353 6.7184 -1.8945

JOB |

Energies

Energy Value Units
SCF Done: -698.364891791 Eh
Zero-point correction 0.357515 Eh
Thermal correction to Energy 0.376115 Eh
Thermal correction to Enthalpy 0.377059 Eh
Thermal correction to Gibbs Free Energy 0.312509 Eh
Sum of electronic and zero-point Energies -698.007377 Eh
Sum of electronic and thermal Energies -697.988777 Eh
Sum of electronic and thermal Enthalpies -697.987833 Eh
Sum of electronic and thermal Free Energies -698.052383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4963 -0.4265 1.6525 1.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2754 -100.5762 -107.6153 1.6478 -6.6489 1.9287

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