GENERAL INFO

Title: 000009145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8263
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: -921.749064460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6392 -0.3749 -0.0001 0.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2781 -115.2994 -148.4276 1.3228 0.0020 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -921.749082744 Eh
Zero-point correction 0.296011 Eh
Thermal correction to Energy 0.311981 Eh
Thermal correction to Enthalpy 0.312925 Eh
Thermal correction to Gibbs Free Energy 0.253018 Eh
Sum of electronic and zero-point Energies -921.453071 Eh
Sum of electronic and thermal Energies -921.437102 Eh
Sum of electronic and thermal Enthalpies -921.436158 Eh
Sum of electronic and thermal Free Energies -921.496064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 0.3679 -0.0001 0.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3210 -115.2636 -148.4282 1.3324 -0.0021 0.0068

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