GENERAL INFO

Title: 000055659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -838.871075125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3878 7.6812 0.9710 10.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4735 -124.3434 -111.5581 14.0652 -0.4251 -1.6540

JOB |

Energies

Energy Value Units
SCF Done: -838.871081856 Eh
Zero-point correction 0.261040 Eh
Thermal correction to Energy 0.275853 Eh
Thermal correction to Enthalpy 0.276797 Eh
Thermal correction to Gibbs Free Energy 0.218479 Eh
Sum of electronic and zero-point Energies -838.610042 Eh
Sum of electronic and thermal Energies -838.595229 Eh
Sum of electronic and thermal Enthalpies -838.594285 Eh
Sum of electronic and thermal Free Energies -838.652603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3273 -7.7446 -0.8567 10.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9294 -125.1540 -111.5395 -15.1351 0.2701 -1.3389

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