GENERAL INFO

Title: 000225025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16
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: -922.929276863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 -0.2268 0.0000 0.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4152 -121.6949 -141.3666 4.3255 0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -922.929146624 Eh
Zero-point correction 0.316586 Eh
Thermal correction to Energy 0.333039 Eh
Thermal correction to Enthalpy 0.333984 Eh
Thermal correction to Gibbs Free Energy 0.272599 Eh
Sum of electronic and zero-point Energies -922.612561 Eh
Sum of electronic and thermal Energies -922.596107 Eh
Sum of electronic and thermal Enthalpies -922.595163 Eh
Sum of electronic and thermal Free Energies -922.656548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2966 -0.2134 0.0000 0.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0445 -122.0885 -141.3646 -4.2440 0.0011 0.0007

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