GENERAL INFO

Title: 000224813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2
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: -1000.19063198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 -1.3999 0.1593 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3127 -132.4256 -157.7429 -3.6744 0.4816 -3.6145

JOB |

Energies

Energy Value Units
SCF Done: -1000.19064057 Eh
Zero-point correction 0.427274 Eh
Thermal correction to Energy 0.451683 Eh
Thermal correction to Enthalpy 0.452627 Eh
Thermal correction to Gibbs Free Energy 0.371507 Eh
Sum of electronic and zero-point Energies -999.763366 Eh
Sum of electronic and thermal Energies -999.738958 Eh
Sum of electronic and thermal Enthalpies -999.738014 Eh
Sum of electronic and thermal Free Energies -999.819134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5578 1.4164 -0.1178 3.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3467 -132.3648 -157.9132 3.8453 -0.4617 -2.9522

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