GENERAL INFO

Title: 000136115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.064480686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 -0.0013 -0.0001 0.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2269 -62.1617 -62.1641 0.0000 0.0008 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -390.064518741 Eh
Zero-point correction 0.237244 Eh
Thermal correction to Energy 0.245538 Eh
Thermal correction to Enthalpy 0.246482 Eh
Thermal correction to Gibbs Free Energy 0.205022 Eh
Sum of electronic and zero-point Energies -389.827274 Eh
Sum of electronic and thermal Energies -389.818981 Eh
Sum of electronic and thermal Enthalpies -389.818037 Eh
Sum of electronic and thermal Free Energies -389.859496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1548 -0.0011 0.0004 0.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2383 -62.1616 -62.1636 -0.0002 0.0023 -0.0010

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