GENERAL INFO

Title: 000040940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 1 O 3
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: -1206.02118503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1711 -1.3261 0.2208 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3098 -150.4685 -151.5880 -0.1396 -5.5237 3.0351

JOB |

Energies

Energy Value Units
SCF Done: -1206.02124562 Eh
Zero-point correction 0.387725 Eh
Thermal correction to Energy 0.411984 Eh
Thermal correction to Enthalpy 0.412928 Eh
Thermal correction to Gibbs Free Energy 0.331923 Eh
Sum of electronic and zero-point Energies -1205.633521 Eh
Sum of electronic and thermal Energies -1205.609262 Eh
Sum of electronic and thermal Enthalpies -1205.608318 Eh
Sum of electronic and thermal Free Energies -1205.689322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0471 1.3290 0.5633 1.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7332 -149.5237 -155.0457 -3.4653 5.2526 -0.0950

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