GENERAL INFO

Title: 000030394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1282.07354119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7158 -2.1292 1.4954 3.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9186 -148.8282 -177.6079 -10.0852 -1.6793 -0.5322

JOB |

Energies

Energy Value Units
SCF Done: -1282.07355710 Eh
Zero-point correction 0.478359 Eh
Thermal correction to Energy 0.507906 Eh
Thermal correction to Enthalpy 0.508851 Eh
Thermal correction to Gibbs Free Energy 0.412624 Eh
Sum of electronic and zero-point Energies -1281.595198 Eh
Sum of electronic and thermal Energies -1281.565651 Eh
Sum of electronic and thermal Enthalpies -1281.564707 Eh
Sum of electronic and thermal Free Energies -1281.660933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7410 2.1033 1.5027 3.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0475 -149.5352 -177.6712 -10.2065 1.7024 0.1660

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