GENERAL INFO

Title: 000037011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1152.85379211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0687 -0.9245 -3.3990 3.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9641 -152.7243 -168.0799 -1.6727 9.4612 -6.5745

JOB |

Energies

Energy Value Units
SCF Done: -1152.85375284 Eh
Zero-point correction 0.480622 Eh
Thermal correction to Energy 0.507892 Eh
Thermal correction to Enthalpy 0.508836 Eh
Thermal correction to Gibbs Free Energy 0.418716 Eh
Sum of electronic and zero-point Energies -1152.373131 Eh
Sum of electronic and thermal Energies -1152.345861 Eh
Sum of electronic and thermal Enthalpies -1152.344916 Eh
Sum of electronic and thermal Free Energies -1152.435037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 1.1025 3.3290 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0037 -153.7376 -169.9818 0.4669 -7.7366 -5.4129

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