GENERAL INFO

Title: 000026300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17053
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: -390.071869514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2553 -0.8517 0.5503 1.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8539 -63.2259 -63.1190 1.1649 0.4804 -0.4724

JOB |

Energies

Energy Value Units
SCF Done: -390.071929963 Eh
Zero-point correction 0.231261 Eh
Thermal correction to Energy 0.241027 Eh
Thermal correction to Enthalpy 0.241972 Eh
Thermal correction to Gibbs Free Energy 0.196855 Eh
Sum of electronic and zero-point Energies -389.840669 Eh
Sum of electronic and thermal Energies -389.830903 Eh
Sum of electronic and thermal Enthalpies -389.829958 Eh
Sum of electronic and thermal Free Energies -389.875075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 1.0073 0.1049 1.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8197 -62.8150 -63.5639 0.8364 -0.9304 0.3377

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