GENERAL INFO

Title: 000291863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2
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: -919.274089554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6337 -0.1758 -0.1048 1.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6725 -128.3572 -129.3901 -0.3536 3.6182 -3.6750

JOB |

Energies

Energy Value Units
SCF Done: -919.274120438 Eh
Zero-point correction 0.330206 Eh
Thermal correction to Energy 0.348924 Eh
Thermal correction to Enthalpy 0.349868 Eh
Thermal correction to Gibbs Free Energy 0.280715 Eh
Sum of electronic and zero-point Energies -918.943915 Eh
Sum of electronic and thermal Energies -918.925197 Eh
Sum of electronic and thermal Enthalpies -918.924253 Eh
Sum of electronic and thermal Free Energies -918.993405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -0.2802 -0.1210 1.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3956 -126.7213 -131.3183 -0.7659 3.4360 -2.5776

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