GENERAL INFO

Title: 000044767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28615
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: -1149.45606126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8665 -1.5273 -1.0764 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1650 -151.3784 -148.1965 0.7087 1.7758 4.7387

JOB |

Energies

Energy Value Units
SCF Done: -1149.45604204 Eh
Zero-point correction 0.430279 Eh
Thermal correction to Energy 0.454194 Eh
Thermal correction to Enthalpy 0.455138 Eh
Thermal correction to Gibbs Free Energy 0.372984 Eh
Sum of electronic and zero-point Energies -1149.025763 Eh
Sum of electronic and thermal Energies -1149.001848 Eh
Sum of electronic and thermal Enthalpies -1149.000904 Eh
Sum of electronic and thermal Free Energies -1149.083058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6098 2.3105 -0.2791 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1497 -146.9914 -152.4364 1.9983 -0.6431 -4.3886

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