GENERAL INFO

Title: 000041201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.323289363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0015 0.0000 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3054 -90.6481 -89.1667 0.0000 -0.9964 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -548.323290483 Eh
Zero-point correction 0.369033 Eh
Thermal correction to Energy 0.383981 Eh
Thermal correction to Enthalpy 0.384925 Eh
Thermal correction to Gibbs Free Energy 0.327533 Eh
Sum of electronic and zero-point Energies -547.954257 Eh
Sum of electronic and thermal Energies -547.939309 Eh
Sum of electronic and thermal Enthalpies -547.938365 Eh
Sum of electronic and thermal Free Energies -547.995758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0015 0.0000 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3133 -90.6482 -89.1588 0.0000 -0.9800 0.0000

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