GENERAL INFO

Title: 000054498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1115.02694631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9318 1.0451 -2.8887 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0113 -153.1512 -147.2648 -4.7985 -6.3501 -0.3671

JOB |

Energies

Energy Value Units
SCF Done: -1115.02694172 Eh
Zero-point correction 0.490744 Eh
Thermal correction to Energy 0.516898 Eh
Thermal correction to Enthalpy 0.517842 Eh
Thermal correction to Gibbs Free Energy 0.427980 Eh
Sum of electronic and zero-point Energies -1114.536198 Eh
Sum of electronic and thermal Energies -1114.510044 Eh
Sum of electronic and thermal Enthalpies -1114.509100 Eh
Sum of electronic and thermal Free Energies -1114.598961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9340 -3.0115 0.6036 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5135 -147.4192 -153.1145 5.6293 6.8001 1.6238

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