GENERAL INFO

Title: 000139003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71618
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: -541.071947579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 0.0514 0.0000 0.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6711 -83.3376 -74.5519 0.2343 -0.0006 -0.0597

JOB |

Energies

Energy Value Units
SCF Done: -541.071952162 Eh
Zero-point correction 0.231865 Eh
Thermal correction to Energy 0.243861 Eh
Thermal correction to Enthalpy 0.244806 Eh
Thermal correction to Gibbs Free Energy 0.194202 Eh
Sum of electronic and zero-point Energies -540.840087 Eh
Sum of electronic and thermal Energies -540.828091 Eh
Sum of electronic and thermal Enthalpies -540.827147 Eh
Sum of electronic and thermal Free Energies -540.877750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7357 -0.0259 0.0001 0.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8386 -83.3193 -74.5515 0.3889 -0.0016 0.0206

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