GENERAL INFO

Title: 000089303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.690207131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1037 0.1457 0.0978 0.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1880 -68.3339 -67.3034 0.2575 0.6579 0.3332

JOB |

Energies

Energy Value Units
SCF Done: -393.690185464 Eh
Zero-point correction 0.296959 Eh
Thermal correction to Energy 0.310664 Eh
Thermal correction to Enthalpy 0.311608 Eh
Thermal correction to Gibbs Free Energy 0.257390 Eh
Sum of electronic and zero-point Energies -393.393227 Eh
Sum of electronic and thermal Energies -393.379522 Eh
Sum of electronic and thermal Enthalpies -393.378578 Eh
Sum of electronic and thermal Free Energies -393.432795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 0.1459 -0.0975 0.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1964 -68.3423 -67.2820 -0.2414 0.6593 -0.3281

Report data Creative Commons License
This HTML file Creative Commons License