GENERAL INFO

Title: 000022545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19101
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: -629.199937368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 -0.0539 0.0071 0.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3655 -106.0564 -107.2193 -1.5505 0.3750 0.7526

JOB |

Energies

Energy Value Units
SCF Done: -629.199843974 Eh
Zero-point correction 0.464400 Eh
Thermal correction to Energy 0.485606 Eh
Thermal correction to Enthalpy 0.486551 Eh
Thermal correction to Gibbs Free Energy 0.412101 Eh
Sum of electronic and zero-point Energies -628.735444 Eh
Sum of electronic and thermal Energies -628.714238 Eh
Sum of electronic and thermal Enthalpies -628.713293 Eh
Sum of electronic and thermal Free Energies -628.787743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -0.0473 -0.0064 0.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8676 -105.5766 -107.1929 1.2194 0.4812 -0.7115

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