GENERAL INFO

Title: 000018756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13309
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: -390.051095311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 0.3863 -0.2040 1.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4312 -59.8852 -63.9603 0.3597 -0.6260 -2.3993

JOB |

Energies

Energy Value Units
SCF Done: -390.051086350 Eh
Zero-point correction 0.226860 Eh
Thermal correction to Energy 0.238761 Eh
Thermal correction to Enthalpy 0.239706 Eh
Thermal correction to Gibbs Free Energy 0.188654 Eh
Sum of electronic and zero-point Energies -389.824226 Eh
Sum of electronic and thermal Energies -389.812325 Eh
Sum of electronic and thermal Enthalpies -389.811381 Eh
Sum of electronic and thermal Free Energies -389.862432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9549 0.4199 0.0492 1.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5215 -58.8090 -65.0767 -0.5945 -0.3740 0.1785

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