GENERAL INFO

Title: 000141296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22
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: -584.006235783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.0946 0.0000 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8464 -92.6790 -91.8303 -0.1421 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -584.006281680 Eh
Zero-point correction 0.336550 Eh
Thermal correction to Energy 0.347238 Eh
Thermal correction to Enthalpy 0.348182 Eh
Thermal correction to Gibbs Free Energy 0.301940 Eh
Sum of electronic and zero-point Energies -583.669732 Eh
Sum of electronic and thermal Energies -583.659043 Eh
Sum of electronic and thermal Enthalpies -583.658099 Eh
Sum of electronic and thermal Free Energies -583.704342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -0.0941 0.0000 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8513 -92.6680 -91.8300 -0.1374 0.0000 0.0001

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