GENERAL INFO

Title: 000267115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O2
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: -1149.30189856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4732 1.9770 1.7587 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1101 -150.8302 -157.3604 5.3115 -16.6166 -2.6991

JOB |

Energies

Energy Value Units
SCF Done: -1149.30192639 Eh
Zero-point correction 0.413548 Eh
Thermal correction to Energy 0.438439 Eh
Thermal correction to Enthalpy 0.439383 Eh
Thermal correction to Gibbs Free Energy 0.359437 Eh
Sum of electronic and zero-point Energies -1148.888379 Eh
Sum of electronic and thermal Energies -1148.863488 Eh
Sum of electronic and thermal Enthalpies -1148.862544 Eh
Sum of electronic and thermal Free Energies -1148.942489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3701 1.6420 -2.0951 2.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7779 -152.0950 -159.4959 -5.0400 -13.2999 -1.0058

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