GENERAL INFO

Title: 000264415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15N
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: -938.952272569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1608 1.9649 0.0000 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5717 -130.3008 -139.1226 -10.4937 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -938.952159533 Eh
Zero-point correction 0.304806 Eh
Thermal correction to Energy 0.321154 Eh
Thermal correction to Enthalpy 0.322098 Eh
Thermal correction to Gibbs Free Energy 0.260827 Eh
Sum of electronic and zero-point Energies -938.647354 Eh
Sum of electronic and thermal Energies -938.631006 Eh
Sum of electronic and thermal Enthalpies -938.630062 Eh
Sum of electronic and thermal Free Energies -938.691333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2363 1.8786 0.0000 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3269 -129.4471 -139.1209 -10.2816 0.0003 -0.0004

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