GENERAL INFO

Title: 000043610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.49643832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 -0.8319 0.4254 1.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6924 -153.2417 -158.4437 6.9369 -2.2967 10.1597

JOB |

Energies

Energy Value Units
SCF Done: -1149.49633243 Eh
Zero-point correction 0.432915 Eh
Thermal correction to Energy 0.455714 Eh
Thermal correction to Enthalpy 0.456658 Eh
Thermal correction to Gibbs Free Energy 0.378757 Eh
Sum of electronic and zero-point Energies -1149.063417 Eh
Sum of electronic and thermal Energies -1149.040618 Eh
Sum of electronic and thermal Enthalpies -1149.039674 Eh
Sum of electronic and thermal Free Energies -1149.117575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7009 -0.8994 0.2448 1.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0230 -157.6341 -153.9200 7.5841 -0.4269 10.3377

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