GENERAL INFO

Title: 000228920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.066111474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4000 -1.1114 1.4175 3.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3384 -111.5863 -116.9264 0.8074 -7.9123 0.5888

JOB |

Energies

Energy Value Units
SCF Done: -777.065995038 Eh
Zero-point correction 0.428262 Eh
Thermal correction to Energy 0.450466 Eh
Thermal correction to Enthalpy 0.451410 Eh
Thermal correction to Gibbs Free Energy 0.371973 Eh
Sum of electronic and zero-point Energies -776.637733 Eh
Sum of electronic and thermal Energies -776.615529 Eh
Sum of electronic and thermal Enthalpies -776.614585 Eh
Sum of electronic and thermal Free Energies -776.694022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4255 0.3757 1.7273 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0111 -112.9638 -115.1610 -5.7160 -5.8925 -2.3673

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