GENERAL INFO

Title: 000086893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.090296492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 1.4888 -0.6537 1.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7857 -113.0137 -110.1538 -5.6603 5.6648 5.8926

JOB |

Energies

Energy Value Units
SCF Done: -777.090251618 Eh
Zero-point correction 0.427270 Eh
Thermal correction to Energy 0.450399 Eh
Thermal correction to Enthalpy 0.451344 Eh
Thermal correction to Gibbs Free Energy 0.371086 Eh
Sum of electronic and zero-point Energies -776.662982 Eh
Sum of electronic and thermal Energies -776.639852 Eh
Sum of electronic and thermal Enthalpies -776.638908 Eh
Sum of electronic and thermal Free Energies -776.719165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1824 1.4817 0.6916 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1364 -113.0478 -110.6970 5.4579 5.6503 -6.2990

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