GENERAL INFO

Title: 000103700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83537
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: -393.694411964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0467 -0.0572 -0.0855 0.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4979 -66.9896 -67.7540 0.1107 0.2498 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -393.694397367 Eh
Zero-point correction 0.297019 Eh
Thermal correction to Energy 0.310859 Eh
Thermal correction to Enthalpy 0.311803 Eh
Thermal correction to Gibbs Free Energy 0.256873 Eh
Sum of electronic and zero-point Energies -393.397378 Eh
Sum of electronic and thermal Energies -393.383538 Eh
Sum of electronic and thermal Enthalpies -393.382594 Eh
Sum of electronic and thermal Free Energies -393.437524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0463 -0.0797 -0.0659 0.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4962 -67.0561 -67.6879 0.1882 0.2032 -0.2152

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