GENERAL INFO

Title: 000112080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88208
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: -390.028791656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 -0.5443 0.0618 0.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0331 -64.0203 -60.9495 2.0602 0.1692 -2.9400

JOB |

Energies

Energy Value Units
SCF Done: -390.028797860 Eh
Zero-point correction 0.227474 Eh
Thermal correction to Energy 0.239866 Eh
Thermal correction to Enthalpy 0.240810 Eh
Thermal correction to Gibbs Free Energy 0.186808 Eh
Sum of electronic and zero-point Energies -389.801324 Eh
Sum of electronic and thermal Energies -389.788932 Eh
Sum of electronic and thermal Enthalpies -389.787987 Eh
Sum of electronic and thermal Free Energies -389.841990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3708 -0.5656 0.0426 0.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2143 -63.4588 -61.3483 1.9898 0.4809 -3.1498

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