GENERAL INFO

Title: 000045626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1014.30738751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 -3.3868 4.1163 5.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5552 -137.7063 -127.8083 -9.9907 3.9370 -2.8171

JOB |

Energies

Energy Value Units
SCF Done: -1014.30735704 Eh
Zero-point correction 0.321685 Eh
Thermal correction to Energy 0.341054 Eh
Thermal correction to Enthalpy 0.341998 Eh
Thermal correction to Gibbs Free Energy 0.273453 Eh
Sum of electronic and zero-point Energies -1013.985672 Eh
Sum of electronic and thermal Energies -1013.966303 Eh
Sum of electronic and thermal Enthalpies -1013.965359 Eh
Sum of electronic and thermal Free Energies -1014.033904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6620 4.5275 -2.2740 5.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9417 -138.6398 -132.4973 5.2909 -1.2471 -5.3973

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