GENERAL INFO

Title: 000262447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2
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: -802.690441990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2953 -1.0188 -3.3986 4.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1378 -104.4248 -128.9968 -9.7676 -3.2551 -7.4057

JOB |

Energies

Energy Value Units
SCF Done: -802.690410561 Eh
Zero-point correction 0.264096 Eh
Thermal correction to Energy 0.281289 Eh
Thermal correction to Enthalpy 0.282233 Eh
Thermal correction to Gibbs Free Energy 0.219327 Eh
Sum of electronic and zero-point Energies -802.426315 Eh
Sum of electronic and thermal Energies -802.409121 Eh
Sum of electronic and thermal Enthalpies -802.408177 Eh
Sum of electronic and thermal Free Energies -802.471083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1888 0.8836 3.5353 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4414 -104.1160 -130.5142 9.7775 3.6678 -6.0506

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