GENERAL INFO

Title: 000089304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58153
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: -393.691532793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 -0.0891 -0.1074 0.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3430 -67.8873 -67.8136 0.2116 -0.2429 0.3484

JOB |

Energies

Energy Value Units
SCF Done: -393.691525221 Eh
Zero-point correction 0.297238 Eh
Thermal correction to Energy 0.310873 Eh
Thermal correction to Enthalpy 0.311817 Eh
Thermal correction to Gibbs Free Energy 0.258436 Eh
Sum of electronic and zero-point Energies -393.394287 Eh
Sum of electronic and thermal Energies -393.380652 Eh
Sum of electronic and thermal Enthalpies -393.379708 Eh
Sum of electronic and thermal Free Energies -393.433089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 0.0901 0.1067 0.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3394 -67.8820 -67.8202 -0.2076 0.2408 0.3511

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