GENERAL INFO

Title: 000136808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14
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: -541.161689726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9128 0.2466 -0.0122 0.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9078 -74.8437 -87.6863 -0.1697 -0.2281 -0.3683

JOB |

Energies

Energy Value Units
SCF Done: -541.161717631 Eh
Zero-point correction 0.236767 Eh
Thermal correction to Energy 0.247421 Eh
Thermal correction to Enthalpy 0.248365 Eh
Thermal correction to Gibbs Free Energy 0.200682 Eh
Sum of electronic and zero-point Energies -540.924951 Eh
Sum of electronic and thermal Energies -540.914296 Eh
Sum of electronic and thermal Enthalpies -540.913352 Eh
Sum of electronic and thermal Free Energies -540.961036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9167 -0.2311 0.0118 0.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1048 -74.8610 -87.6884 0.0996 0.2202 -0.3393

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