GENERAL INFO

Title: 000012370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -312.729389208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0912 0.3691 0.0167 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5511 -50.9194 -51.2714 1.5903 0.0054 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -312.729391453 Eh
Zero-point correction 0.194802 Eh
Thermal correction to Energy 0.205356 Eh
Thermal correction to Enthalpy 0.206300 Eh
Thermal correction to Gibbs Free Energy 0.158446 Eh
Sum of electronic and zero-point Energies -312.534590 Eh
Sum of electronic and thermal Energies -312.524036 Eh
Sum of electronic and thermal Enthalpies -312.523091 Eh
Sum of electronic and thermal Free Energies -312.570946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0884 0.3776 0.0057 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0802 -50.8986 -51.2714 1.4774 -0.0263 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License