GENERAL INFO

Title: 000229828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N
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: -747.433663077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9033 -3.8100 1.0865 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0113 -115.2049 -104.7272 -12.5151 -1.3045 10.0205

JOB |

Energies

Energy Value Units
SCF Done: -747.433675192 Eh
Zero-point correction 0.250636 Eh
Thermal correction to Energy 0.265544 Eh
Thermal correction to Enthalpy 0.266488 Eh
Thermal correction to Gibbs Free Energy 0.207145 Eh
Sum of electronic and zero-point Energies -747.183039 Eh
Sum of electronic and thermal Energies -747.168131 Eh
Sum of electronic and thermal Enthalpies -747.167187 Eh
Sum of electronic and thermal Free Energies -747.226530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7151 -3.8979 1.0896 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2399 -116.3985 -105.4159 -12.1848 -1.4908 9.7313

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