GENERAL INFO

Title: 000070257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47252
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: -274.710321847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0707 -0.0906 0.0709 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7799 -46.2851 -44.3305 -0.0029 -0.8263 0.6580

JOB |

Energies

Energy Value Units
SCF Done: -274.710352416 Eh
Zero-point correction 0.191600 Eh
Thermal correction to Energy 0.200249 Eh
Thermal correction to Enthalpy 0.201193 Eh
Thermal correction to Gibbs Free Energy 0.158232 Eh
Sum of electronic and zero-point Energies -274.518753 Eh
Sum of electronic and thermal Energies -274.510103 Eh
Sum of electronic and thermal Enthalpies -274.509159 Eh
Sum of electronic and thermal Free Energies -274.552120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 0.0923 0.0715 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7661 -46.2903 -44.3486 0.0299 0.8648 -0.6685

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