GENERAL INFO

Title: 000178394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1149.27472385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5908 1.7860 4.9738 6.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6823 -156.2513 -153.1757 -4.3788 1.4371 -8.1352

JOB |

Energies

Energy Value Units
SCF Done: -1149.27468377 Eh
Zero-point correction 0.415259 Eh
Thermal correction to Energy 0.439691 Eh
Thermal correction to Enthalpy 0.440635 Eh
Thermal correction to Gibbs Free Energy 0.357356 Eh
Sum of electronic and zero-point Energies -1148.859425 Eh
Sum of electronic and thermal Energies -1148.834993 Eh
Sum of electronic and thermal Enthalpies -1148.834049 Eh
Sum of electronic and thermal Free Energies -1148.917328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3390 -0.7315 -5.3977 6.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1338 -148.9855 -160.8132 4.9002 -0.1366 5.8871

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