GENERAL INFO

Title: 000128355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 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: -1220.87182090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1109 -1.5058 -0.7173 2.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2626 -146.6054 -165.3035 3.7405 2.1474 5.9419

JOB |

Energies

Energy Value Units
SCF Done: -1220.87182576 Eh
Zero-point correction 0.354084 Eh
Thermal correction to Energy 0.376854 Eh
Thermal correction to Enthalpy 0.377798 Eh
Thermal correction to Gibbs Free Energy 0.299111 Eh
Sum of electronic and zero-point Energies -1220.517741 Eh
Sum of electronic and thermal Energies -1220.494972 Eh
Sum of electronic and thermal Enthalpies -1220.494028 Eh
Sum of electronic and thermal Free Energies -1220.572714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0985 -1.6644 -0.1977 2.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1080 -144.8309 -166.9370 4.5092 1.3635 -1.2276

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