GENERAL INFO

Title: 000037648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 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: -1115.78862122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2221 1.9524 1.5064 2.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6787 -152.5754 -160.9686 0.3536 1.7492 1.6829

JOB |

Energies

Energy Value Units
SCF Done: -1115.78845631 Eh
Zero-point correction 0.486378 Eh
Thermal correction to Energy 0.510537 Eh
Thermal correction to Enthalpy 0.511482 Eh
Thermal correction to Gibbs Free Energy 0.431448 Eh
Sum of electronic and zero-point Energies -1115.302078 Eh
Sum of electronic and thermal Energies -1115.277919 Eh
Sum of electronic and thermal Enthalpies -1115.276975 Eh
Sum of electronic and thermal Free Energies -1115.357008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -2.0073 -1.4496 2.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9011 -152.5338 -160.9357 -0.1374 -1.8037 1.5006

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