GENERAL INFO

Title: 000249830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153019
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: -581.564581530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3484 0.0868 0.0080 0.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8374 -84.5646 -94.1644 0.5346 0.7053 -3.7245

JOB |

Energies

Energy Value Units
SCF Done: -581.564593156 Eh
Zero-point correction 0.281628 Eh
Thermal correction to Energy 0.296081 Eh
Thermal correction to Enthalpy 0.297026 Eh
Thermal correction to Gibbs Free Energy 0.240941 Eh
Sum of electronic and zero-point Energies -581.282965 Eh
Sum of electronic and thermal Energies -581.268512 Eh
Sum of electronic and thermal Enthalpies -581.267568 Eh
Sum of electronic and thermal Free Energies -581.323653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 -0.0860 0.0133 0.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9169 -84.3766 -94.3684 0.5085 -0.6400 3.4686

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