GENERAL INFO

Title: 000082635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 2
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: -778.310045331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0507 0.6871 1.7104 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0852 -107.1565 -121.1122 5.6330 7.2443 -2.8999

JOB |

Energies

Energy Value Units
SCF Done: -778.310043257 Eh
Zero-point correction 0.450524 Eh
Thermal correction to Energy 0.473415 Eh
Thermal correction to Enthalpy 0.474360 Eh
Thermal correction to Gibbs Free Energy 0.394721 Eh
Sum of electronic and zero-point Energies -777.859519 Eh
Sum of electronic and thermal Energies -777.836628 Eh
Sum of electronic and thermal Enthalpies -777.835684 Eh
Sum of electronic and thermal Free Energies -777.915322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0846 0.4535 -1.7660 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7982 -106.3349 -121.5378 -4.2065 8.0278 1.0738

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