GENERAL INFO

Title: 000186207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 N 1
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: -977.046609407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 2.6627 0.5844 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4913 -130.7122 -150.9577 5.6764 -0.7871 -0.8567

JOB |

Energies

Energy Value Units
SCF Done: -977.046593138 Eh
Zero-point correction 0.311104 Eh
Thermal correction to Energy 0.328577 Eh
Thermal correction to Enthalpy 0.329521 Eh
Thermal correction to Gibbs Free Energy 0.266666 Eh
Sum of electronic and zero-point Energies -976.735489 Eh
Sum of electronic and thermal Energies -976.718016 Eh
Sum of electronic and thermal Enthalpies -976.717072 Eh
Sum of electronic and thermal Free Energies -976.779927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3768 2.6840 0.5785 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9605 -131.3522 -150.9495 4.7925 -0.9367 -0.8909

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