GENERAL INFO

Title: 000196859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 5 O 5
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: -1540.63235085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7128 1.0215 6.8802 9.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5274 -211.7004 -186.0970 10.9004 -7.7314 -13.2413

JOB |

Energies

Energy Value Units
SCF Done: -1540.63224045 Eh
Zero-point correction 0.478114 Eh
Thermal correction to Energy 0.509526 Eh
Thermal correction to Enthalpy 0.510470 Eh
Thermal correction to Gibbs Free Energy 0.410202 Eh
Sum of electronic and zero-point Energies -1540.154127 Eh
Sum of electronic and thermal Energies -1540.122715 Eh
Sum of electronic and thermal Enthalpies -1540.121771 Eh
Sum of electronic and thermal Free Energies -1540.222038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1956 5.5307 3.4713 9.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1294 -212.2385 -189.4129 5.7408 -14.0814 12.7559

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