GENERAL INFO

Title: 000143691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77764
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: -548.245252114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2256 -0.1407 0.0280 0.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8456 -90.3205 -89.2122 -4.0480 -0.2731 0.0780

JOB |

Energies

Energy Value Units
SCF Done: -548.245235890 Eh
Zero-point correction 0.362486 Eh
Thermal correction to Energy 0.381746 Eh
Thermal correction to Enthalpy 0.382690 Eh
Thermal correction to Gibbs Free Energy 0.310576 Eh
Sum of electronic and zero-point Energies -547.882750 Eh
Sum of electronic and thermal Energies -547.863490 Eh
Sum of electronic and thermal Enthalpies -547.862545 Eh
Sum of electronic and thermal Free Energies -547.934660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2242 0.1441 0.0209 0.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8582 -90.4122 -89.2070 -4.0463 0.4692 -0.0169

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