GENERAL INFO

Title: 000097829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.122253605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 -0.2322 0.1178 0.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4680 -92.0817 -94.6634 -0.6385 -0.4532 -0.6196

JOB |

Energies

Energy Value Units
SCF Done: -585.122165968 Eh
Zero-point correction 0.349994 Eh
Thermal correction to Energy 0.365182 Eh
Thermal correction to Enthalpy 0.366126 Eh
Thermal correction to Gibbs Free Energy 0.310544 Eh
Sum of electronic and zero-point Energies -584.772171 Eh
Sum of electronic and thermal Energies -584.756984 Eh
Sum of electronic and thermal Enthalpies -584.756040 Eh
Sum of electronic and thermal Free Energies -584.811622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3638 -0.2426 0.1177 0.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4745 -92.0053 -94.7778 -0.5484 -0.4924 -0.4594

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