GENERAL INFO

Title: 000203186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 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: -1228.25427255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3147 -1.3509 -1.1399 4.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0053 -161.3780 -160.9927 16.8066 5.8073 4.5378

JOB |

Energies

Energy Value Units
SCF Done: -1228.25427079 Eh
Zero-point correction 0.500988 Eh
Thermal correction to Energy 0.529164 Eh
Thermal correction to Enthalpy 0.530108 Eh
Thermal correction to Gibbs Free Energy 0.436829 Eh
Sum of electronic and zero-point Energies -1227.753283 Eh
Sum of electronic and thermal Energies -1227.725107 Eh
Sum of electronic and thermal Enthalpies -1227.724163 Eh
Sum of electronic and thermal Free Energies -1227.817442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3408 1.1562 -1.2498 4.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0075 -162.2481 -160.1709 16.9464 -7.5015 -4.4957

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