GENERAL INFO

Title: 000141452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.444255514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 -0.0060 0.0596 0.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9555 -91.5453 -93.7547 0.0264 -0.0486 0.0622

JOB |

Energies

Energy Value Units
SCF Done: -549.444259552 Eh
Zero-point correction 0.383990 Eh
Thermal correction to Energy 0.402452 Eh
Thermal correction to Enthalpy 0.403396 Eh
Thermal correction to Gibbs Free Energy 0.340986 Eh
Sum of electronic and zero-point Energies -549.060269 Eh
Sum of electronic and thermal Energies -549.041808 Eh
Sum of electronic and thermal Enthalpies -549.040864 Eh
Sum of electronic and thermal Free Energies -549.103274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.0008 0.0596 0.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9561 -91.5445 -93.7558 -0.0355 -0.0496 0.0446

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