GENERAL INFO

Title: 000263746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22
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: -583.985013094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6261 -0.0203 0.0412 0.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7631 -89.4731 -95.2412 0.1407 0.0139 -3.1922

JOB |

Energies

Energy Value Units
SCF Done: -583.985053917 Eh
Zero-point correction 0.327595 Eh
Thermal correction to Energy 0.342915 Eh
Thermal correction to Enthalpy 0.343859 Eh
Thermal correction to Gibbs Free Energy 0.286428 Eh
Sum of electronic and zero-point Energies -583.657459 Eh
Sum of electronic and thermal Energies -583.642139 Eh
Sum of electronic and thermal Enthalpies -583.641195 Eh
Sum of electronic and thermal Free Energies -583.698626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6251 -0.0210 0.0561 0.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9449 -89.5774 -95.1453 0.1425 0.3025 3.2630

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