GENERAL INFO

Title: 000067479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41248
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: -921.755612557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 0.0849 0.0004 0.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7344 -115.2133 -148.4405 0.1052 -0.0015 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -921.755612062 Eh
Zero-point correction 0.295932 Eh
Thermal correction to Energy 0.311805 Eh
Thermal correction to Enthalpy 0.312749 Eh
Thermal correction to Gibbs Free Energy 0.253083 Eh
Sum of electronic and zero-point Energies -921.459680 Eh
Sum of electronic and thermal Energies -921.443807 Eh
Sum of electronic and thermal Enthalpies -921.442863 Eh
Sum of electronic and thermal Free Energies -921.502529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 0.0848 0.0004 0.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7162 -115.2143 -148.4405 0.1066 -0.0013 -0.0029

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