GENERAL INFO

Title: 000136043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18
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: -1152.49989751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2976 -145.5735 -186.0458 0.2510 0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1152.49989441 Eh
Zero-point correction 0.375758 Eh
Thermal correction to Energy 0.396269 Eh
Thermal correction to Enthalpy 0.397213 Eh
Thermal correction to Gibbs Free Energy 0.326708 Eh
Sum of electronic and zero-point Energies -1152.124137 Eh
Sum of electronic and thermal Energies -1152.103626 Eh
Sum of electronic and thermal Enthalpies -1152.102681 Eh
Sum of electronic and thermal Free Energies -1152.173186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2964 -145.5750 -186.0458 -0.2423 0.0003 0.0010

Report data Creative Commons License
This HTML file Creative Commons License