GENERAL INFO

Title: 000022068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.389706067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -0.0518 -0.1134 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2393 -85.6689 -90.5105 1.9611 2.7309 -7.3475

JOB |

Energies

Energy Value Units
SCF Done: -580.389708653 Eh
Zero-point correction 0.261698 Eh
Thermal correction to Energy 0.275032 Eh
Thermal correction to Enthalpy 0.275976 Eh
Thermal correction to Gibbs Free Energy 0.219995 Eh
Sum of electronic and zero-point Energies -580.128010 Eh
Sum of electronic and thermal Energies -580.114676 Eh
Sum of electronic and thermal Enthalpies -580.113732 Eh
Sum of electronic and thermal Free Energies -580.169714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 0.0042 0.1240 0.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1459 -80.7600 -95.5204 -0.4803 3.1472 2.4880

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