GENERAL INFO

Title: 000142551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.715488766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -0.1229 -0.0621 0.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1904 -46.2583 -45.4262 0.0834 0.4847 -0.8455

JOB |

Energies

Energy Value Units
SCF Done: -274.715488876 Eh
Zero-point correction 0.190308 Eh
Thermal correction to Energy 0.199247 Eh
Thermal correction to Enthalpy 0.200191 Eh
Thermal correction to Gibbs Free Energy 0.157601 Eh
Sum of electronic and zero-point Energies -274.525181 Eh
Sum of electronic and thermal Energies -274.516242 Eh
Sum of electronic and thermal Enthalpies -274.515298 Eh
Sum of electronic and thermal Free Energies -274.557888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -0.1310 0.0430 0.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1349 -46.5034 -45.2442 -0.1266 0.5296 0.6800

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