GENERAL INFO

Title: 000273581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170466
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: -996.619267876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0866 -1.2585 -2.1543 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5872 -142.3873 -133.1910 -5.1741 -2.1587 -0.0628

JOB |

Energies

Energy Value Units
SCF Done: -996.619227807 Eh
Zero-point correction 0.363854 Eh
Thermal correction to Energy 0.384497 Eh
Thermal correction to Enthalpy 0.385442 Eh
Thermal correction to Gibbs Free Energy 0.311937 Eh
Sum of electronic and zero-point Energies -996.255374 Eh
Sum of electronic and thermal Energies -996.234730 Eh
Sum of electronic and thermal Enthalpies -996.233786 Eh
Sum of electronic and thermal Free Energies -996.307291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1785 0.0664 2.4897 2.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8953 -141.3217 -136.0992 -0.7725 2.1431 -5.1931

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