GENERAL INFO

Title: 000145442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79336
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: -390.086391260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0282 -0.0984 -0.3265 0.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0995 -61.1253 -61.7230 -1.1434 0.4646 -0.1437

JOB |

Energies

Energy Value Units
SCF Done: -390.086375029 Eh
Zero-point correction 0.234420 Eh
Thermal correction to Energy 0.243699 Eh
Thermal correction to Enthalpy 0.244644 Eh
Thermal correction to Gibbs Free Energy 0.200566 Eh
Sum of electronic and zero-point Energies -389.851955 Eh
Sum of electronic and thermal Energies -389.842676 Eh
Sum of electronic and thermal Enthalpies -389.841732 Eh
Sum of electronic and thermal Free Energies -389.885809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0277 0.1158 -0.3206 0.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0985 -61.1535 -61.7234 -1.1335 -0.5008 0.1848

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