GENERAL INFO

Title: 000019774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.200248300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0760 0.0738 -0.0552 0.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4899 -107.6063 -107.2868 0.7095 0.1256 0.6875

JOB |

Energies

Energy Value Units
SCF Done: -629.200239729 Eh
Zero-point correction 0.464496 Eh
Thermal correction to Energy 0.486360 Eh
Thermal correction to Enthalpy 0.487304 Eh
Thermal correction to Gibbs Free Energy 0.411813 Eh
Sum of electronic and zero-point Energies -628.735744 Eh
Sum of electronic and thermal Energies -628.713879 Eh
Sum of electronic and thermal Enthalpies -628.712935 Eh
Sum of electronic and thermal Free Energies -628.788427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 0.0759 0.0549 0.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4744 -107.6457 -107.2566 -0.6788 0.1595 -0.6865

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