GENERAL INFO

Title: 000025913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30
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: -588.728389784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5523 -0.0605 -0.1500 0.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2386 -100.3118 -95.4985 -0.0463 0.6540 -0.7094

JOB |

Energies

Energy Value Units
SCF Done: -588.728457499 Eh
Zero-point correction 0.413403 Eh
Thermal correction to Energy 0.433955 Eh
Thermal correction to Enthalpy 0.434899 Eh
Thermal correction to Gibbs Free Energy 0.360672 Eh
Sum of electronic and zero-point Energies -588.315054 Eh
Sum of electronic and thermal Energies -588.294503 Eh
Sum of electronic and thermal Enthalpies -588.293558 Eh
Sum of electronic and thermal Free Energies -588.367785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5524 0.0464 -0.1546 0.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3903 -100.1419 -95.6677 -0.0957 -0.6614 1.1373

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