GENERAL INFO

Title: 000016614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -854.378704407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 -1.6603 0.0808 1.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1401 -125.0019 -120.0194 2.3264 -1.1453 -3.1570

JOB |

Energies

Energy Value Units
SCF Done: -854.378567796 Eh
Zero-point correction 0.459944 Eh
Thermal correction to Energy 0.484286 Eh
Thermal correction to Enthalpy 0.485230 Eh
Thermal correction to Gibbs Free Energy 0.401425 Eh
Sum of electronic and zero-point Energies -853.918623 Eh
Sum of electronic and thermal Energies -853.894282 Eh
Sum of electronic and thermal Enthalpies -853.893338 Eh
Sum of electronic and thermal Free Energies -853.977142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2641 -1.6137 -0.3000 1.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6086 -126.4456 -120.2257 -2.4207 -2.8146 1.4539

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