GENERAL INFO

Title: 000137681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70813
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: -390.085917504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 -0.2725 -0.0682 0.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9412 -62.0523 -62.5906 0.7964 -0.5566 0.1688

JOB |

Energies

Energy Value Units
SCF Done: -390.085900018 Eh
Zero-point correction 0.233622 Eh
Thermal correction to Energy 0.242540 Eh
Thermal correction to Enthalpy 0.243484 Eh
Thermal correction to Gibbs Free Energy 0.199282 Eh
Sum of electronic and zero-point Energies -389.852278 Eh
Sum of electronic and thermal Energies -389.843360 Eh
Sum of electronic and thermal Enthalpies -389.842416 Eh
Sum of electronic and thermal Free Energies -389.886618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1075 -0.2743 0.0683 0.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9271 -62.0926 -62.5904 -0.8127 -0.5492 -0.1779

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