GENERAL INFO

Title: 000261086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.467692894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3142 -3.2711 0.0009 9.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1550 -94.3877 -93.0002 8.8951 -0.0056 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -724.467697187 Eh
Zero-point correction 0.223190 Eh
Thermal correction to Energy 0.238009 Eh
Thermal correction to Enthalpy 0.238953 Eh
Thermal correction to Gibbs Free Energy 0.180610 Eh
Sum of electronic and zero-point Energies -724.244508 Eh
Sum of electronic and thermal Energies -724.229689 Eh
Sum of electronic and thermal Enthalpies -724.228744 Eh
Sum of electronic and thermal Free Energies -724.287087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1952 3.5923 0.0009 9.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1393 -95.3455 -93.0001 10.6202 0.0039 -0.0038

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