GENERAL INFO

Title: 000138579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71986
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: -274.711549683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1021 -0.0466 -0.0559 0.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8714 -47.1973 -44.4170 -0.1317 0.7835 -0.7297

JOB |

Energies

Energy Value Units
SCF Done: -274.711574655 Eh
Zero-point correction 0.190975 Eh
Thermal correction to Energy 0.199726 Eh
Thermal correction to Enthalpy 0.200671 Eh
Thermal correction to Gibbs Free Energy 0.157983 Eh
Sum of electronic and zero-point Energies -274.520600 Eh
Sum of electronic and thermal Energies -274.511848 Eh
Sum of electronic and thermal Enthalpies -274.510904 Eh
Sum of electronic and thermal Free Energies -274.553592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1024 0.0457 0.0559 0.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8479 -47.2497 -44.3961 0.1017 -0.8455 -0.6105

Report data Creative Commons License
This HTML file Creative Commons License