GENERAL INFO

Title: 000229677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141405
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: -778.282949076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1094 0.1684 -0.1794 2.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0152 -116.5504 -114.2553 -0.6329 1.7386 2.3651

JOB |

Energies

Energy Value Units
SCF Done: -778.282992895 Eh
Zero-point correction 0.451275 Eh
Thermal correction to Energy 0.473621 Eh
Thermal correction to Enthalpy 0.474565 Eh
Thermal correction to Gibbs Free Energy 0.398686 Eh
Sum of electronic and zero-point Energies -777.831718 Eh
Sum of electronic and thermal Energies -777.809372 Eh
Sum of electronic and thermal Enthalpies -777.808428 Eh
Sum of electronic and thermal Free Energies -777.884307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1029 0.2390 -0.1793 2.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9104 -116.9397 -113.9378 -0.6123 1.5361 2.2292

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