GENERAL INFO

Title: 000011941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6799
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: -541.152486448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0025 0.1181 0.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5822 -74.9214 -88.4553 -0.1779 -0.0038 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -541.152486434 Eh
Zero-point correction 0.232069 Eh
Thermal correction to Energy 0.245067 Eh
Thermal correction to Enthalpy 0.246011 Eh
Thermal correction to Gibbs Free Energy 0.189941 Eh
Sum of electronic and zero-point Energies -540.920418 Eh
Sum of electronic and thermal Energies -540.907420 Eh
Sum of electronic and thermal Enthalpies -540.906476 Eh
Sum of electronic and thermal Free Energies -540.962545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0025 0.1181 0.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5823 -74.9213 -88.4543 -0.1800 -0.0038 0.0000

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