GENERAL INFO

Title: 000026056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17213
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: -393.694266150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0896 -0.0236 0.1503 0.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7311 -67.5016 -67.3921 -0.2103 -0.4286 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -393.694258020 Eh
Zero-point correction 0.296984 Eh
Thermal correction to Energy 0.310863 Eh
Thermal correction to Enthalpy 0.311807 Eh
Thermal correction to Gibbs Free Energy 0.256123 Eh
Sum of electronic and zero-point Energies -393.397274 Eh
Sum of electronic and thermal Energies -393.383395 Eh
Sum of electronic and thermal Enthalpies -393.382451 Eh
Sum of electronic and thermal Free Energies -393.438135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 -0.0244 0.1507 0.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7376 -67.5015 -67.3743 -0.2033 -0.4314 0.1604

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