GENERAL INFO

Title: 000009119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8289
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: -921.762001213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0360 0.0046 -0.0489 0.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1764 -116.7519 -146.1894 0.4886 -1.5367 -1.8393

JOB |

Energies

Energy Value Units
SCF Done: -921.762005614 Eh
Zero-point correction 0.296380 Eh
Thermal correction to Energy 0.312084 Eh
Thermal correction to Enthalpy 0.313028 Eh
Thermal correction to Gibbs Free Energy 0.254272 Eh
Sum of electronic and zero-point Energies -921.465625 Eh
Sum of electronic and thermal Energies -921.449922 Eh
Sum of electronic and thermal Enthalpies -921.448978 Eh
Sum of electronic and thermal Free Energies -921.507734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 0.0060 0.0488 0.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1992 -116.6989 -146.2190 -0.5194 -1.3804 1.7168

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