GENERAL INFO

Title: 000028455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23054
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: -393.696301280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 -0.0412 -0.0617 0.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5443 -67.2886 -67.0503 -0.0936 -0.4943 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -393.696298672 Eh
Zero-point correction 0.296933 Eh
Thermal correction to Energy 0.311020 Eh
Thermal correction to Enthalpy 0.311964 Eh
Thermal correction to Gibbs Free Energy 0.255141 Eh
Sum of electronic and zero-point Energies -393.399366 Eh
Sum of electronic and thermal Energies -393.385278 Eh
Sum of electronic and thermal Enthalpies -393.384334 Eh
Sum of electronic and thermal Free Energies -393.441157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 0.0400 0.0628 0.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5495 -67.2875 -67.0419 0.0915 0.4866 -0.0294

Report data Creative Commons License
This HTML file Creative Commons License