GENERAL INFO

Title: 000188439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -799.632897284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4620 0.0774 -0.0009 2.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4559 -93.5439 -107.8548 -11.5508 -0.0033 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -799.632895386 Eh
Zero-point correction 0.230017 Eh
Thermal correction to Energy 0.245126 Eh
Thermal correction to Enthalpy 0.246070 Eh
Thermal correction to Gibbs Free Energy 0.187668 Eh
Sum of electronic and zero-point Energies -799.402878 Eh
Sum of electronic and thermal Energies -799.387769 Eh
Sum of electronic and thermal Enthalpies -799.386825 Eh
Sum of electronic and thermal Free Energies -799.445227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4632 -0.0222 0.0009 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0481 -94.0674 -107.8550 11.4585 0.0026 -0.0023

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