GENERAL INFO

Title: 000135690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 5 O 3
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: -1390.09841679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9949 -2.5658 7.3721 8.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3460 -180.0700 -188.8307 5.3653 7.1447 -1.4325

JOB |

Energies

Energy Value Units
SCF Done: -1390.09833900 Eh
Zero-point correction 0.470249 Eh
Thermal correction to Energy 0.497447 Eh
Thermal correction to Enthalpy 0.498391 Eh
Thermal correction to Gibbs Free Energy 0.410872 Eh
Sum of electronic and zero-point Energies -1389.628090 Eh
Sum of electronic and thermal Energies -1389.600892 Eh
Sum of electronic and thermal Enthalpies -1389.599948 Eh
Sum of electronic and thermal Free Energies -1389.687467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0839 -2.9162 7.2151 8.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2892 -180.3503 -188.4852 5.7635 5.3981 -0.6672

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