GENERAL INFO

Title: 000215913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O2
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: -1152.86928829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 0.3252 2.7683 2.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7604 -160.1566 -168.5782 -1.6627 8.7484 3.3586

JOB |

Energies

Energy Value Units
SCF Done: -1152.86919624 Eh
Zero-point correction 0.484075 Eh
Thermal correction to Energy 0.509291 Eh
Thermal correction to Enthalpy 0.510235 Eh
Thermal correction to Gibbs Free Energy 0.426346 Eh
Sum of electronic and zero-point Energies -1152.385121 Eh
Sum of electronic and thermal Energies -1152.359905 Eh
Sum of electronic and thermal Enthalpies -1152.358961 Eh
Sum of electronic and thermal Free Energies -1152.442850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2293 1.6543 -2.2319 2.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2624 -158.7188 -167.8991 -5.8721 9.5791 0.7366

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