GENERAL INFO

Title: 000279594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O2
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: -1166.50153390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3414 -1.0007 -0.7007 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2666 -129.3986 -164.3878 11.4227 -2.1455 -2.8388

JOB |

Energies

Energy Value Units
SCF Done: -1166.50153539 Eh
Zero-point correction 0.428039 Eh
Thermal correction to Energy 0.452125 Eh
Thermal correction to Enthalpy 0.453069 Eh
Thermal correction to Gibbs Free Energy 0.373246 Eh
Sum of electronic and zero-point Energies -1166.073496 Eh
Sum of electronic and thermal Energies -1166.049411 Eh
Sum of electronic and thermal Enthalpies -1166.048467 Eh
Sum of electronic and thermal Free Energies -1166.128290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3329 1.0308 -0.6727 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3816 -129.2175 -164.2401 11.2117 2.4403 3.3728

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