GENERAL INFO

Title: 000154240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -952.907430455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9029 -1.1445 -0.6622 2.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1974 -145.4395 -133.3624 28.4952 -4.4434 0.7291

JOB |

Energies

Energy Value Units
SCF Done: -952.907440098 Eh
Zero-point correction 0.270435 Eh
Thermal correction to Energy 0.289633 Eh
Thermal correction to Enthalpy 0.290577 Eh
Thermal correction to Gibbs Free Energy 0.218642 Eh
Sum of electronic and zero-point Energies -952.637005 Eh
Sum of electronic and thermal Energies -952.617807 Eh
Sum of electronic and thermal Enthalpies -952.616863 Eh
Sum of electronic and thermal Free Energies -952.688798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9949 0.8971 -0.7648 2.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8684 -141.5270 -133.6763 31.9552 -2.4831 0.1486

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