GENERAL INFO

Title: 000138074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70491
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: -274.729400441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 0.1498 0.1490 0.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3591 -45.3249 -46.7916 0.1443 0.0204 1.3809

JOB |

Energies

Energy Value Units
SCF Done: -274.729401977 Eh
Zero-point correction 0.189811 Eh
Thermal correction to Energy 0.199536 Eh
Thermal correction to Enthalpy 0.200480 Eh
Thermal correction to Gibbs Free Energy 0.154649 Eh
Sum of electronic and zero-point Energies -274.539591 Eh
Sum of electronic and thermal Energies -274.529866 Eh
Sum of electronic and thermal Enthalpies -274.528922 Eh
Sum of electronic and thermal Free Energies -274.574753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1468 0.1571 0.1265 0.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3362 -45.0272 -47.1281 0.1211 0.0242 1.1426

Report data Creative Commons License
This HTML file Creative Commons License