GENERAL INFO

Title: 000272821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170945
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: -777.080477438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1696 1.5858 -1.1538 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5593 -116.6927 -114.2678 12.9619 9.1010 1.9393

JOB |

Energies

Energy Value Units
SCF Done: -777.080545587 Eh
Zero-point correction 0.433544 Eh
Thermal correction to Energy 0.453217 Eh
Thermal correction to Enthalpy 0.454161 Eh
Thermal correction to Gibbs Free Energy 0.387262 Eh
Sum of electronic and zero-point Energies -776.647001 Eh
Sum of electronic and thermal Energies -776.627329 Eh
Sum of electronic and thermal Enthalpies -776.626385 Eh
Sum of electronic and thermal Free Energies -776.693284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1963 1.6365 1.0765 1.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8912 -116.8509 -113.6359 -12.5115 9.3851 -1.9823

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