GENERAL INFO

Title: 000085926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53922
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: -393.694897438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 0.0206 0.0276 0.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7088 -67.6920 -66.8229 -0.3917 -0.1650 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -393.694899981 Eh
Zero-point correction 0.296766 Eh
Thermal correction to Energy 0.310806 Eh
Thermal correction to Enthalpy 0.311750 Eh
Thermal correction to Gibbs Free Energy 0.255899 Eh
Sum of electronic and zero-point Energies -393.398134 Eh
Sum of electronic and thermal Energies -393.384094 Eh
Sum of electronic and thermal Enthalpies -393.383150 Eh
Sum of electronic and thermal Free Energies -393.439001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0221 0.0265 0.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7151 -67.6791 -66.8282 -0.3902 -0.1561 0.0635

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