GENERAL INFO

Title: 000297706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188960
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: -777.126839299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 0.3125 -1.3054 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3096 -112.7590 -118.6857 -0.9939 9.4911 2.3467

JOB |

Energies

Energy Value Units
SCF Done: -777.126633913 Eh
Zero-point correction 0.430709 Eh
Thermal correction to Energy 0.450665 Eh
Thermal correction to Enthalpy 0.451609 Eh
Thermal correction to Gibbs Free Energy 0.379675 Eh
Sum of electronic and zero-point Energies -776.695925 Eh
Sum of electronic and thermal Energies -776.675969 Eh
Sum of electronic and thermal Enthalpies -776.675025 Eh
Sum of electronic and thermal Free Energies -776.746959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9897 0.5463 -1.2276 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5464 -113.8023 -117.6852 -2.7806 9.3196 3.2640

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