GENERAL INFO

Title: 000056802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1113.84153017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0373 -3.3332 -3.0408 4.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4800 -152.4161 -144.9851 1.1766 -1.5755 -4.3229

JOB |

Energies

Energy Value Units
SCF Done: -1113.84142958 Eh
Zero-point correction 0.468102 Eh
Thermal correction to Energy 0.493272 Eh
Thermal correction to Enthalpy 0.494217 Eh
Thermal correction to Gibbs Free Energy 0.410550 Eh
Sum of electronic and zero-point Energies -1113.373327 Eh
Sum of electronic and thermal Energies -1113.348157 Eh
Sum of electronic and thermal Enthalpies -1113.347213 Eh
Sum of electronic and thermal Free Energies -1113.430879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1488 3.9672 -2.1456 4.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7003 -154.3216 -143.5018 0.4043 2.2750 2.4823

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