GENERAL INFO

Title: 000288706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183928
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: -581.564513640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -0.7666 -0.0639 0.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5965 -86.0105 -95.2980 -1.2995 -1.2213 3.7570

JOB |

Energies

Energy Value Units
SCF Done: -581.564532677 Eh
Zero-point correction 0.282444 Eh
Thermal correction to Energy 0.296459 Eh
Thermal correction to Enthalpy 0.297403 Eh
Thermal correction to Gibbs Free Energy 0.242235 Eh
Sum of electronic and zero-point Energies -581.282089 Eh
Sum of electronic and thermal Energies -581.268073 Eh
Sum of electronic and thermal Enthalpies -581.267129 Eh
Sum of electronic and thermal Free Energies -581.322298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1091 -0.7664 -0.0380 0.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5851 -85.8827 -95.5321 -1.1781 -1.2858 3.4331

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