GENERAL INFO

Title: 000126263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 4
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: -1208.61698771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6007 -0.9988 -3.0518 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9970 -157.2996 -159.2109 -5.5494 -10.7766 -2.0395

JOB |

Energies

Energy Value Units
SCF Done: -1208.61696382 Eh
Zero-point correction 0.441835 Eh
Thermal correction to Energy 0.470248 Eh
Thermal correction to Enthalpy 0.471193 Eh
Thermal correction to Gibbs Free Energy 0.382372 Eh
Sum of electronic and zero-point Energies -1208.175129 Eh
Sum of electronic and thermal Energies -1208.146715 Eh
Sum of electronic and thermal Enthalpies -1208.145771 Eh
Sum of electronic and thermal Free Energies -1208.234592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7247 0.0781 -3.1062 4.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1696 -155.9923 -158.6235 -2.8961 11.4860 0.2751

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