GENERAL INFO

Title: 000140667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72526
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: -393.695119306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 0.0900 -0.1015 0.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0067 -68.2541 -67.0738 -0.0947 -0.1587 0.1634

JOB |

Energies

Energy Value Units
SCF Done: -393.695097296 Eh
Zero-point correction 0.296448 Eh
Thermal correction to Energy 0.310343 Eh
Thermal correction to Enthalpy 0.311287 Eh
Thermal correction to Gibbs Free Energy 0.256470 Eh
Sum of electronic and zero-point Energies -393.398650 Eh
Sum of electronic and thermal Energies -393.384754 Eh
Sum of electronic and thermal Enthalpies -393.383810 Eh
Sum of electronic and thermal Free Energies -393.438628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 0.0890 -0.1025 0.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0082 -68.2407 -67.0801 -0.1027 -0.1474 0.1912

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