GENERAL INFO

Title: 000288705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18
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: -581.563600461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1299 -0.1519 0.0937 1.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5204 -85.4002 -93.5927 -0.9322 0.7838 -4.2387

JOB |

Energies

Energy Value Units
SCF Done: -581.563667074 Eh
Zero-point correction 0.281435 Eh
Thermal correction to Energy 0.295884 Eh
Thermal correction to Enthalpy 0.296828 Eh
Thermal correction to Gibbs Free Energy 0.240815 Eh
Sum of electronic and zero-point Energies -581.282233 Eh
Sum of electronic and thermal Energies -581.267783 Eh
Sum of electronic and thermal Enthalpies -581.266839 Eh
Sum of electronic and thermal Free Energies -581.322852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1257 0.1945 -0.0510 1.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8955 -83.8733 -95.0654 1.1482 -0.4277 -1.9564

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