GENERAL INFO

Title: 000237489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.758325394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1641 -2.8174 -0.8450 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9648 -111.5528 -102.1947 -12.6610 -0.3681 4.3872

JOB |

Energies

Energy Value Units
SCF Done: -801.758331822 Eh
Zero-point correction 0.261154 Eh
Thermal correction to Energy 0.276421 Eh
Thermal correction to Enthalpy 0.277365 Eh
Thermal correction to Gibbs Free Energy 0.216961 Eh
Sum of electronic and zero-point Energies -801.497178 Eh
Sum of electronic and thermal Energies -801.481911 Eh
Sum of electronic and thermal Enthalpies -801.480967 Eh
Sum of electronic and thermal Free Energies -801.541371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2344 -2.7489 -0.8862 3.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5091 -110.7807 -102.1370 -12.4421 -0.4620 4.2189

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