GENERAL INFO

Title: 000052217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16
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: -922.948498547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8024 0.7069 -0.0691 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0099 -118.6298 -147.4898 -2.9832 0.1093 -0.1355

JOB |

Energies

Energy Value Units
SCF Done: -922.948502815 Eh
Zero-point correction 0.318575 Eh
Thermal correction to Energy 0.335019 Eh
Thermal correction to Enthalpy 0.335963 Eh
Thermal correction to Gibbs Free Energy 0.275422 Eh
Sum of electronic and zero-point Energies -922.629928 Eh
Sum of electronic and thermal Energies -922.613484 Eh
Sum of electronic and thermal Enthalpies -922.612539 Eh
Sum of electronic and thermal Free Energies -922.673081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8117 -0.6965 0.0673 1.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0211 -118.7533 -147.4904 2.8828 -0.1263 -0.0259

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