GENERAL INFO

Title: 000292193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N
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: -862.800387633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0655 -0.8770 -3.0592 4.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4857 -109.5171 -126.3625 8.7527 8.4675 -2.6547

JOB |

Energies

Energy Value Units
SCF Done: -862.800325570 Eh
Zero-point correction 0.290307 Eh
Thermal correction to Energy 0.307480 Eh
Thermal correction to Enthalpy 0.308424 Eh
Thermal correction to Gibbs Free Energy 0.244124 Eh
Sum of electronic and zero-point Energies -862.510018 Eh
Sum of electronic and thermal Energies -862.492845 Eh
Sum of electronic and thermal Enthalpies -862.491901 Eh
Sum of electronic and thermal Free Energies -862.556202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0134 -0.3562 -3.2128 4.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8463 -107.5336 -127.3112 -3.8782 -9.6574 -1.0226

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