GENERAL INFO

Title: 000115240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -921.750307419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0627 -0.0036 -0.0454 0.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9785 -117.0718 -146.1724 -0.3481 -1.8501 -0.0301

JOB |

Energies

Energy Value Units
SCF Done: -921.750299873 Eh
Zero-point correction 0.295844 Eh
Thermal correction to Energy 0.311599 Eh
Thermal correction to Enthalpy 0.312543 Eh
Thermal correction to Gibbs Free Energy 0.253720 Eh
Sum of electronic and zero-point Energies -921.454456 Eh
Sum of electronic and thermal Energies -921.438701 Eh
Sum of electronic and thermal Enthalpies -921.437757 Eh
Sum of electronic and thermal Free Energies -921.496579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0628 -0.0044 -0.0451 0.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9704 -117.0664 -146.1848 -0.3652 -1.7388 -0.1486

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