GENERAL INFO

Title: 000257126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O3
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: -1241.68374923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2491 3.1790 0.7029 8.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4434 -155.8194 -164.8276 26.9074 -4.2772 1.3421

JOB |

Energies

Energy Value Units
SCF Done: -1241.68376080 Eh
Zero-point correction 0.430049 Eh
Thermal correction to Energy 0.456396 Eh
Thermal correction to Enthalpy 0.457340 Eh
Thermal correction to Gibbs Free Energy 0.369698 Eh
Sum of electronic and zero-point Energies -1241.253712 Eh
Sum of electronic and thermal Energies -1241.227365 Eh
Sum of electronic and thermal Enthalpies -1241.226421 Eh
Sum of electronic and thermal Free Energies -1241.314063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4507 4.1619 -2.4107 8.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2508 -172.0857 -159.4063 -22.1577 12.1721 -2.3058

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