GENERAL INFO

Title: 000271914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18
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: -924.141138591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2624 -0.0517 0.1336 0.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5855 -119.1017 -149.2015 2.9089 0.0514 0.4393

JOB |

Energies

Energy Value Units
SCF Done: -924.141140798 Eh
Zero-point correction 0.339231 Eh
Thermal correction to Energy 0.357348 Eh
Thermal correction to Enthalpy 0.358292 Eh
Thermal correction to Gibbs Free Energy 0.293607 Eh
Sum of electronic and zero-point Energies -923.801910 Eh
Sum of electronic and thermal Energies -923.783793 Eh
Sum of electronic and thermal Enthalpies -923.782848 Eh
Sum of electronic and thermal Free Energies -923.847534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2613 -0.0582 0.1334 0.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4313 -119.2569 -149.1981 2.8947 -0.0104 0.2828

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