GENERAL INFO

Title: 000185576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 O 1
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: -1167.47265683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5569 4.4866 -0.4881 5.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9922 -148.9198 -170.4680 -1.8013 8.3170 4.0240

JOB |

Energies

Energy Value Units
SCF Done: -1167.47264780 Eh
Zero-point correction 0.432920 Eh
Thermal correction to Energy 0.458312 Eh
Thermal correction to Enthalpy 0.459257 Eh
Thermal correction to Gibbs Free Energy 0.375743 Eh
Sum of electronic and zero-point Energies -1167.039727 Eh
Sum of electronic and thermal Energies -1167.014335 Eh
Sum of electronic and thermal Enthalpies -1167.013391 Eh
Sum of electronic and thermal Free Energies -1167.096905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5796 4.4825 0.3981 5.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6072 -148.7273 -170.1549 3.0929 8.7843 -4.2935

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