GENERAL INFO

Title: 000047493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 1
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: -724.447998106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8431 1.2346 0.0353 4.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8572 -91.2564 -105.8591 5.6451 -0.3244 1.7150

JOB |

Energies

Energy Value Units
SCF Done: -724.448008298 Eh
Zero-point correction 0.225088 Eh
Thermal correction to Energy 0.239839 Eh
Thermal correction to Enthalpy 0.240783 Eh
Thermal correction to Gibbs Free Energy 0.181082 Eh
Sum of electronic and zero-point Energies -724.222921 Eh
Sum of electronic and thermal Energies -724.208169 Eh
Sum of electronic and thermal Enthalpies -724.207225 Eh
Sum of electronic and thermal Free Energies -724.266926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8390 1.2515 0.0238 4.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4880 -90.9728 -106.0904 -5.5915 -0.2950 -0.0647

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