GENERAL INFO

Title: 000086649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: -1204.82041500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9871 0.9735 -0.0103 2.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7188 -150.4081 -170.1811 -21.5419 -0.1326 0.0965

JOB |

Energies

Energy Value Units
SCF Done: -1204.82041516 Eh
Zero-point correction 0.362711 Eh
Thermal correction to Energy 0.387297 Eh
Thermal correction to Enthalpy 0.388241 Eh
Thermal correction to Gibbs Free Energy 0.304518 Eh
Sum of electronic and zero-point Energies -1204.457704 Eh
Sum of electronic and thermal Energies -1204.433118 Eh
Sum of electronic and thermal Enthalpies -1204.432174 Eh
Sum of electronic and thermal Free Energies -1204.515897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9840 -0.9797 0.0066 2.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1567 -150.5445 -170.1814 -21.3676 -0.0245 0.0046

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