GENERAL INFO

Title: 000210623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O3
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: -1245.21422410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5596 4.7282 -1.5116 4.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0185 -173.8102 -156.8266 3.7651 5.1801 3.8057

JOB |

Energies

Energy Value Units
SCF Done: -1245.21407662 Eh
Zero-point correction 0.495648 Eh
Thermal correction to Energy 0.523274 Eh
Thermal correction to Enthalpy 0.524219 Eh
Thermal correction to Gibbs Free Energy 0.437283 Eh
Sum of electronic and zero-point Energies -1244.718428 Eh
Sum of electronic and thermal Energies -1244.690802 Eh
Sum of electronic and thermal Enthalpies -1244.689858 Eh
Sum of electronic and thermal Free Energies -1244.776794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1912 -3.6029 3.2493 4.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4948 -163.4227 -164.7623 -4.6421 -4.1780 11.6571

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