GENERAL INFO

Title: 000244359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N3O
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: -1128.21983475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8980 0.6359 0.7888 2.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9553 -150.4145 -152.8034 11.3182 4.1383 -2.7991

JOB |

Energies

Energy Value Units
SCF Done: -1128.21982545 Eh
Zero-point correction 0.408161 Eh
Thermal correction to Energy 0.431077 Eh
Thermal correction to Enthalpy 0.432021 Eh
Thermal correction to Gibbs Free Energy 0.352433 Eh
Sum of electronic and zero-point Energies -1127.811665 Eh
Sum of electronic and thermal Energies -1127.788748 Eh
Sum of electronic and thermal Enthalpies -1127.787804 Eh
Sum of electronic and thermal Free Energies -1127.867393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 0.7113 -0.8211 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4401 -151.6840 -153.1935 -11.1615 5.0373 2.7734

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