GENERAL INFO

Title: 000260313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2
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: -1189.69541620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 0.6616 -0.5606 0.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7727 -175.5645 -152.9667 -6.9891 1.9327 0.9864

JOB |

Energies

Energy Value Units
SCF Done: -1189.69547446 Eh
Zero-point correction 0.467672 Eh
Thermal correction to Energy 0.492950 Eh
Thermal correction to Enthalpy 0.493895 Eh
Thermal correction to Gibbs Free Energy 0.410084 Eh
Sum of electronic and zero-point Energies -1189.227803 Eh
Sum of electronic and thermal Energies -1189.202524 Eh
Sum of electronic and thermal Enthalpies -1189.201580 Eh
Sum of electronic and thermal Free Energies -1189.285390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2218 0.8693 -0.0377 0.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2762 -168.3934 -160.5015 -6.0558 -2.8142 -10.9965

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