GENERAL INFO

Title: 000181463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 3
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: -849.843783406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1847 0.4801 -1.1279 3.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6773 -117.7194 -109.2021 1.8002 -13.1260 -1.6200

JOB |

Energies

Energy Value Units
SCF Done: -849.843967947 Eh
Zero-point correction 0.390634 Eh
Thermal correction to Energy 0.410669 Eh
Thermal correction to Enthalpy 0.411613 Eh
Thermal correction to Gibbs Free Energy 0.343604 Eh
Sum of electronic and zero-point Energies -849.453334 Eh
Sum of electronic and thermal Energies -849.433299 Eh
Sum of electronic and thermal Enthalpies -849.432355 Eh
Sum of electronic and thermal Free Energies -849.500364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0776 -1.4384 -0.3208 3.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1060 -112.4852 -116.2329 11.8528 6.8881 3.0707

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