GENERAL INFO

Title: 000053498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33371
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: -1205.93404380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4763 1.0343 1.6640 4.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7877 -152.2689 -158.2818 -0.0262 -3.1260 2.1224

JOB |

Energies

Energy Value Units
SCF Done: -1205.93415428 Eh
Zero-point correction 0.385980 Eh
Thermal correction to Energy 0.410287 Eh
Thermal correction to Enthalpy 0.411231 Eh
Thermal correction to Gibbs Free Energy 0.329769 Eh
Sum of electronic and zero-point Energies -1205.548174 Eh
Sum of electronic and thermal Energies -1205.523868 Eh
Sum of electronic and thermal Enthalpies -1205.522924 Eh
Sum of electronic and thermal Free Energies -1205.604386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5422 1.1318 -1.4037 4.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2707 -151.5064 -159.1010 1.3556 -2.8140 -0.8091

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