GENERAL INFO

Title: 000028987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 2
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: -1190.91345093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 5.9544 -0.7537 6.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0319 -177.7380 -165.2544 -24.0271 3.0694 1.7777

JOB |

Energies

Energy Value Units
SCF Done: -1190.91341235 Eh
Zero-point correction 0.483619 Eh
Thermal correction to Energy 0.513137 Eh
Thermal correction to Enthalpy 0.514082 Eh
Thermal correction to Gibbs Free Energy 0.419015 Eh
Sum of electronic and zero-point Energies -1190.429793 Eh
Sum of electronic and thermal Energies -1190.400275 Eh
Sum of electronic and thermal Enthalpies -1190.399331 Eh
Sum of electronic and thermal Free Energies -1190.494398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8977 -5.9815 -0.0273 6.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6296 -176.7475 -164.9996 26.4440 -0.3843 -0.0923

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