GENERAL INFO

Title: 000264478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18
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: -962.185380323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8633 -0.4492 0.0000 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2210 -128.9007 -148.1556 5.4679 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -962.185374172 Eh
Zero-point correction 0.343507 Eh
Thermal correction to Energy 0.361851 Eh
Thermal correction to Enthalpy 0.362795 Eh
Thermal correction to Gibbs Free Energy 0.296763 Eh
Sum of electronic and zero-point Energies -961.841867 Eh
Sum of electronic and thermal Energies -961.823523 Eh
Sum of electronic and thermal Enthalpies -961.822579 Eh
Sum of electronic and thermal Free Energies -961.888611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 -0.3879 0.0000 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6022 -129.6584 -148.1560 -4.8946 -0.0001 -0.0007

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