GENERAL INFO

Title: 000051731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1154.27858684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5375 0.7035 -0.8148 1.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4211 -153.2721 -160.8676 -10.7238 5.4469 -0.6593

JOB |

Energies

Energy Value Units
SCF Done: -1154.27848479 Eh
Zero-point correction 0.519787 Eh
Thermal correction to Energy 0.546588 Eh
Thermal correction to Enthalpy 0.547533 Eh
Thermal correction to Gibbs Free Energy 0.458775 Eh
Sum of electronic and zero-point Energies -1153.758698 Eh
Sum of electronic and thermal Energies -1153.731896 Eh
Sum of electronic and thermal Enthalpies -1153.730952 Eh
Sum of electronic and thermal Free Energies -1153.819710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5435 -0.8111 -0.7024 1.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1655 -153.3942 -160.9649 -11.0763 -3.9613 -0.4765

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