GENERAL INFO

Title: 000291930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2
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: -996.563059317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4051 1.1678 0.5803 1.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5158 -131.0310 -146.3705 1.0737 -4.6177 -0.1097

JOB |

Energies

Energy Value Units
SCF Done: -996.563065858 Eh
Zero-point correction 0.362170 Eh
Thermal correction to Energy 0.382917 Eh
Thermal correction to Enthalpy 0.383861 Eh
Thermal correction to Gibbs Free Energy 0.309003 Eh
Sum of electronic and zero-point Energies -996.200896 Eh
Sum of electronic and thermal Energies -996.180149 Eh
Sum of electronic and thermal Enthalpies -996.179204 Eh
Sum of electronic and thermal Free Energies -996.254062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3895 1.2219 -0.5015 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3613 -131.2128 -146.6725 -0.7031 -3.4871 0.3584

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