GENERAL INFO

Title: 000028476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28
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: -511.449263486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 -0.0101 -0.1216 0.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8275 -87.7194 -86.2863 0.2565 0.0459 -0.3692

JOB |

Energies

Energy Value Units
SCF Done: -511.449261479 Eh
Zero-point correction 0.380540 Eh
Thermal correction to Energy 0.398520 Eh
Thermal correction to Enthalpy 0.399464 Eh
Thermal correction to Gibbs Free Energy 0.333393 Eh
Sum of electronic and zero-point Energies -511.068722 Eh
Sum of electronic and thermal Energies -511.050742 Eh
Sum of electronic and thermal Enthalpies -511.049797 Eh
Sum of electronic and thermal Free Energies -511.115868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0305 -0.0087 -0.1218 0.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8274 -87.7122 -86.2897 0.2609 0.0380 -0.3813

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