GENERAL INFO

Title: 000242162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2
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: -778.283384892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9997 -0.8694 -0.0895 2.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2941 -111.8953 -117.5099 1.2257 -0.8545 1.5459

JOB |

Energies

Energy Value Units
SCF Done: -778.283347759 Eh
Zero-point correction 0.451077 Eh
Thermal correction to Energy 0.473743 Eh
Thermal correction to Enthalpy 0.474687 Eh
Thermal correction to Gibbs Free Energy 0.398218 Eh
Sum of electronic and zero-point Energies -777.832270 Eh
Sum of electronic and thermal Energies -777.809605 Eh
Sum of electronic and thermal Enthalpies -777.808661 Eh
Sum of electronic and thermal Free Energies -777.885130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0395 -0.7679 0.1153 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1263 -111.9516 -117.5279 -1.2600 -0.6746 -1.6112

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