GENERAL INFO

Title: 000014462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.438795258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 0.0278 0.1668 0.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2803 -61.3870 -61.1561 0.0808 0.1351 0.0986

JOB |

Energies

Energy Value Units
SCF Done: -354.438755853 Eh
Zero-point correction 0.268260 Eh
Thermal correction to Energy 0.280539 Eh
Thermal correction to Enthalpy 0.281483 Eh
Thermal correction to Gibbs Free Energy 0.231994 Eh
Sum of electronic and zero-point Energies -354.170496 Eh
Sum of electronic and thermal Energies -354.158217 Eh
Sum of electronic and thermal Enthalpies -354.157273 Eh
Sum of electronic and thermal Free Energies -354.206762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.0553 -0.1602 0.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2685 -61.3531 -61.1950 -0.1049 -0.1233 0.1274

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