GENERAL INFO

Title: 000297177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N
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: -824.744554954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6884 -0.6361 -0.6449 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2625 -116.3207 -111.4063 -1.0423 -0.2442 1.9868

JOB |

Energies

Energy Value Units
SCF Done: -824.744485673 Eh
Zero-point correction 0.286179 Eh
Thermal correction to Energy 0.301821 Eh
Thermal correction to Enthalpy 0.302765 Eh
Thermal correction to Gibbs Free Energy 0.241309 Eh
Sum of electronic and zero-point Energies -824.458307 Eh
Sum of electronic and thermal Energies -824.442665 Eh
Sum of electronic and thermal Enthalpies -824.441721 Eh
Sum of electronic and thermal Free Energies -824.503177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4462 1.0776 0.6475 1.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2894 -115.3543 -111.3428 2.4660 -0.2524 1.9951

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