GENERAL INFO

Title: 000149241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84217
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: -1029.17429467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1021 -0.1491 0.8348 1.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7015 -121.4106 -142.1004 -5.9554 -5.6547 4.2408

JOB |

Energies

Energy Value Units
SCF Done: -1029.17432100 Eh
Zero-point correction 0.288306 Eh
Thermal correction to Energy 0.306890 Eh
Thermal correction to Enthalpy 0.307835 Eh
Thermal correction to Gibbs Free Energy 0.240394 Eh
Sum of electronic and zero-point Energies -1028.886015 Eh
Sum of electronic and thermal Energies -1028.867431 Eh
Sum of electronic and thermal Enthalpies -1028.866486 Eh
Sum of electronic and thermal Free Energies -1028.933927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0925 -0.0696 0.8584 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9242 -121.6928 -142.8597 -8.0837 -4.3820 -0.1386

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