GENERAL INFO

Title: 000275721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30
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: -626.803317578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.0215 0.0088 0.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1336 -103.1415 -103.4168 -0.3839 0.0747 -0.2926

JOB |

Energies

Energy Value Units
SCF Done: -626.803276131 Eh
Zero-point correction 0.428575 Eh
Thermal correction to Energy 0.444764 Eh
Thermal correction to Enthalpy 0.445708 Eh
Thermal correction to Gibbs Free Energy 0.387146 Eh
Sum of electronic and zero-point Energies -626.374702 Eh
Sum of electronic and thermal Energies -626.358512 Eh
Sum of electronic and thermal Enthalpies -626.357568 Eh
Sum of electronic and thermal Free Energies -626.416130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -0.0220 0.0088 0.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1192 -103.1579 -103.4168 -0.3839 0.0815 -0.2918

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