GENERAL INFO

Title: 000291876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N2O3
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: -1191.14661634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6772 3.2711 3.3602 8.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2045 -162.3023 -163.9181 23.6035 4.6806 -7.6788

JOB |

Energies

Energy Value Units
SCF Done: -1191.14660514 Eh
Zero-point correction 0.499899 Eh
Thermal correction to Energy 0.529616 Eh
Thermal correction to Enthalpy 0.530560 Eh
Thermal correction to Gibbs Free Energy 0.434899 Eh
Sum of electronic and zero-point Energies -1190.646706 Eh
Sum of electronic and thermal Energies -1190.616989 Eh
Sum of electronic and thermal Enthalpies -1190.616045 Eh
Sum of electronic and thermal Free Energies -1190.711706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6658 3.3552 3.2992 8.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1642 -163.6558 -164.1572 25.4103 5.4952 -8.5155

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