GENERAL INFO

Title: 000135655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 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: -1029.11113075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5775 -1.5896 0.3071 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1049 -120.4136 -125.8721 8.7143 -4.0238 10.9441

JOB |

Energies

Energy Value Units
SCF Done: -1029.11119476 Eh
Zero-point correction 0.287124 Eh
Thermal correction to Energy 0.305890 Eh
Thermal correction to Enthalpy 0.306835 Eh
Thermal correction to Gibbs Free Energy 0.239259 Eh
Sum of electronic and zero-point Energies -1028.824071 Eh
Sum of electronic and thermal Energies -1028.805304 Eh
Sum of electronic and thermal Enthalpies -1028.804360 Eh
Sum of electronic and thermal Free Energies -1028.871936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8386 -0.0336 0.3976 4.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9964 -118.1707 -129.9732 -15.8614 -4.4798 7.0634

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