GENERAL INFO

Title: 000112614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1112.59413154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9584 0.3190 1.5303 1.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9363 -112.5441 -157.9012 -4.3436 -8.0542 9.0113

JOB |

Energies

Energy Value Units
SCF Done: -1112.59407205 Eh
Zero-point correction 0.432585 Eh
Thermal correction to Energy 0.456384 Eh
Thermal correction to Enthalpy 0.457328 Eh
Thermal correction to Gibbs Free Energy 0.377683 Eh
Sum of electronic and zero-point Energies -1112.161487 Eh
Sum of electronic and thermal Energies -1112.137688 Eh
Sum of electronic and thermal Enthalpies -1112.136744 Eh
Sum of electronic and thermal Free Energies -1112.216389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6856 -0.1318 1.5242 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2549 -112.6141 -158.6287 1.4638 -6.1999 7.0943

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