GENERAL INFO

Title: 000287170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12
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: -539.858604111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 0.0848 0.0000 0.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4398 -82.6150 -72.6448 3.6182 0.0009 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -539.858592970 Eh
Zero-point correction 0.211931 Eh
Thermal correction to Energy 0.221606 Eh
Thermal correction to Enthalpy 0.222550 Eh
Thermal correction to Gibbs Free Energy 0.177323 Eh
Sum of electronic and zero-point Energies -539.646662 Eh
Sum of electronic and thermal Energies -539.636987 Eh
Sum of electronic and thermal Enthalpies -539.636043 Eh
Sum of electronic and thermal Free Energies -539.681270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7011 -0.0548 0.0000 0.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1625 -82.9151 -72.6447 3.4737 -0.0001 0.0001

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