GENERAL INFO

Title: 000269255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163757
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: -824.806777394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9493 0.6484 -0.1966 1.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7792 -103.8525 -130.2923 1.9587 0.3471 0.0756

JOB |

Energies

Energy Value Units
SCF Done: -824.806769951 Eh
Zero-point correction 0.288858 Eh
Thermal correction to Energy 0.303884 Eh
Thermal correction to Enthalpy 0.304828 Eh
Thermal correction to Gibbs Free Energy 0.247043 Eh
Sum of electronic and zero-point Energies -824.517912 Eh
Sum of electronic and thermal Energies -824.502886 Eh
Sum of electronic and thermal Enthalpies -824.501941 Eh
Sum of electronic and thermal Free Energies -824.559727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9416 -0.6589 0.1981 1.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7972 -103.8884 -130.2947 -2.0430 -0.3275 0.0051

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