GENERAL INFO

Title: 000157576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1204.80644261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 1.6998 4.0814 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0041 -131.9948 -169.5970 10.0500 17.9827 -5.3583

JOB |

Energies

Energy Value Units
SCF Done: -1204.80644895 Eh
Zero-point correction 0.447139 Eh
Thermal correction to Energy 0.473652 Eh
Thermal correction to Enthalpy 0.474597 Eh
Thermal correction to Gibbs Free Energy 0.389450 Eh
Sum of electronic and zero-point Energies -1204.359310 Eh
Sum of electronic and thermal Energies -1204.332796 Eh
Sum of electronic and thermal Enthalpies -1204.331852 Eh
Sum of electronic and thermal Free Energies -1204.416999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4948 1.6741 4.1079 4.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2058 -132.2124 -168.8492 9.8502 17.7448 -5.2110

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