GENERAL INFO

Title: 000288452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N
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: -785.483718561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9553 2.0103 3.4118 4.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2749 -114.3351 -123.4728 6.2938 3.2741 0.5952

JOB |

Energies

Energy Value Units
SCF Done: -785.483698722 Eh
Zero-point correction 0.255883 Eh
Thermal correction to Energy 0.271629 Eh
Thermal correction to Enthalpy 0.272573 Eh
Thermal correction to Gibbs Free Energy 0.211126 Eh
Sum of electronic and zero-point Energies -785.227816 Eh
Sum of electronic and thermal Energies -785.212069 Eh
Sum of electronic and thermal Enthalpies -785.211125 Eh
Sum of electronic and thermal Free Energies -785.272573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2286 -3.6570 1.3070 4.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0298 -116.3162 -120.4664 8.4130 0.1546 4.1607

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