GENERAL INFO

Title: 000235237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N
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: -981.739500874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8727 -0.2030 -0.4922 1.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9595 -143.5949 -136.3061 4.6809 -0.8158 -0.3758

JOB |

Energies

Energy Value Units
SCF Done: -981.739571635 Eh
Zero-point correction 0.397773 Eh
Thermal correction to Energy 0.419087 Eh
Thermal correction to Enthalpy 0.420031 Eh
Thermal correction to Gibbs Free Energy 0.346115 Eh
Sum of electronic and zero-point Energies -981.341798 Eh
Sum of electronic and thermal Energies -981.320485 Eh
Sum of electronic and thermal Enthalpies -981.319540 Eh
Sum of electronic and thermal Free Energies -981.393456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8618 -0.0648 -0.5462 1.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0201 -142.8490 -136.9654 4.6535 0.5674 -2.1717

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