GENERAL INFO

Title: 000216374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126583
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: -824.803620796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2510 2.2825 -0.0340 2.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9089 -109.3074 -127.5438 -1.3332 0.0459 -0.2573

JOB |

Energies

Energy Value Units
SCF Done: -824.803613460 Eh
Zero-point correction 0.286629 Eh
Thermal correction to Energy 0.302224 Eh
Thermal correction to Enthalpy 0.303168 Eh
Thermal correction to Gibbs Free Energy 0.243938 Eh
Sum of electronic and zero-point Energies -824.516985 Eh
Sum of electronic and thermal Energies -824.501389 Eh
Sum of electronic and thermal Enthalpies -824.500445 Eh
Sum of electronic and thermal Free Energies -824.559676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2616 -2.2815 0.0013 2.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8792 -109.4712 -127.5473 1.3213 -0.0011 -0.0001

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