GENERAL INFO

Title: 000121299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92684
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: -1228.15442135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 3.0742 -1.7438 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7626 -168.1962 -162.5767 13.7414 -11.3740 -0.8905

JOB |

Energies

Energy Value Units
SCF Done: -1228.15443712 Eh
Zero-point correction 0.498774 Eh
Thermal correction to Energy 0.528203 Eh
Thermal correction to Enthalpy 0.529148 Eh
Thermal correction to Gibbs Free Energy 0.435563 Eh
Sum of electronic and zero-point Energies -1227.655663 Eh
Sum of electronic and thermal Energies -1227.626234 Eh
Sum of electronic and thermal Enthalpies -1227.625290 Eh
Sum of electronic and thermal Free Energies -1227.718874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5915 -3.4039 0.8973 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4072 -167.8980 -162.8262 -14.7928 8.2455 -2.3357

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