GENERAL INFO

Title: 000107454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 O 2
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: -1148.04663342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 2.5468 -3.2834 4.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4807 -153.3305 -154.8021 24.6581 -4.9881 -9.1782

JOB |

Energies

Energy Value Units
SCF Done: -1148.04663004 Eh
Zero-point correction 0.391010 Eh
Thermal correction to Energy 0.416046 Eh
Thermal correction to Enthalpy 0.416990 Eh
Thermal correction to Gibbs Free Energy 0.333808 Eh
Sum of electronic and zero-point Energies -1147.655620 Eh
Sum of electronic and thermal Energies -1147.630584 Eh
Sum of electronic and thermal Enthalpies -1147.629640 Eh
Sum of electronic and thermal Free Energies -1147.712822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1687 3.2359 -2.4718 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9234 -142.5268 -159.1199 27.5727 3.8091 -6.5001

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