GENERAL INFO

Title: 000196960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -1240.93650099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8189 -1.8636 -1.2721 2.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7855 -148.3637 -162.6453 1.2522 0.7947 7.0114

JOB |

Energies

Energy Value Units
SCF Done: -1240.93624517 Eh
Zero-point correction 0.437530 Eh
Thermal correction to Energy 0.463485 Eh
Thermal correction to Enthalpy 0.464429 Eh
Thermal correction to Gibbs Free Energy 0.376991 Eh
Sum of electronic and zero-point Energies -1240.498715 Eh
Sum of electronic and thermal Energies -1240.472761 Eh
Sum of electronic and thermal Enthalpies -1240.471816 Eh
Sum of electronic and thermal Free Energies -1240.559254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4077 1.6091 0.1062 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7053 -148.2896 -164.2984 2.0389 -1.1528 -5.0579

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