GENERAL INFO

Title: 000133929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 1 O 2
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: -1128.54146770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8258 4.2263 -0.0044 8.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6573 -146.0073 -158.2565 26.3231 -0.0048 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1128.54144923 Eh
Zero-point correction 0.339017 Eh
Thermal correction to Energy 0.359635 Eh
Thermal correction to Enthalpy 0.360579 Eh
Thermal correction to Gibbs Free Energy 0.289951 Eh
Sum of electronic and zero-point Energies -1128.202432 Eh
Sum of electronic and thermal Energies -1128.181814 Eh
Sum of electronic and thermal Enthalpies -1128.180870 Eh
Sum of electronic and thermal Free Energies -1128.251498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9640 3.9949 0.0002 8.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9873 -143.8099 -158.2568 -24.6328 0.0506 -0.0789

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