GENERAL INFO

Title: 000295881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2
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: -803.912938194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.0541 0.7527 0.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2679 -105.9619 -128.2223 -0.0093 0.1169 1.0335

JOB |

Energies

Energy Value Units
SCF Done: -803.912940739 Eh
Zero-point correction 0.289158 Eh
Thermal correction to Energy 0.305752 Eh
Thermal correction to Enthalpy 0.306696 Eh
Thermal correction to Gibbs Free Energy 0.239556 Eh
Sum of electronic and zero-point Energies -803.623783 Eh
Sum of electronic and thermal Energies -803.607189 Eh
Sum of electronic and thermal Enthalpies -803.606245 Eh
Sum of electronic and thermal Free Energies -803.673385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0194 -0.7545 0.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2685 -105.9176 -128.2409 0.0025 0.0271 0.0661

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