GENERAL INFO

Title: 000089984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1143.58665863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5817 -1.2378 -0.9599 3.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0389 -127.2982 -154.0537 2.2081 -7.9642 -3.6041

JOB |

Energies

Energy Value Units
SCF Done: -1143.58663349 Eh
Zero-point correction 0.320468 Eh
Thermal correction to Energy 0.341249 Eh
Thermal correction to Enthalpy 0.342193 Eh
Thermal correction to Gibbs Free Energy 0.270702 Eh
Sum of electronic and zero-point Energies -1143.266165 Eh
Sum of electronic and thermal Energies -1143.245384 Eh
Sum of electronic and thermal Enthalpies -1143.244440 Eh
Sum of electronic and thermal Free Energies -1143.315931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5649 1.2402 -1.0174 3.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7670 -127.1318 -154.3419 2.7863 7.7540 2.2264

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