GENERAL INFO

Title: 000144575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12
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: -577.702302255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0032 -0.0046 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6397 -82.2958 -82.2956 -0.0625 -0.0416 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -577.702296434 Eh
Zero-point correction 0.213684 Eh
Thermal correction to Energy 0.224216 Eh
Thermal correction to Enthalpy 0.225160 Eh
Thermal correction to Gibbs Free Energy 0.176493 Eh
Sum of electronic and zero-point Energies -577.488612 Eh
Sum of electronic and thermal Energies -577.478081 Eh
Sum of electronic and thermal Enthalpies -577.477137 Eh
Sum of electronic and thermal Free Energies -577.525804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0033 0.0045 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6386 -82.2967 -82.2973 0.0087 0.0057 -0.0001

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