GENERAL INFO

Title: 000096848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -991.055030673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5954 2.3686 -0.0012 2.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3438 -131.1851 -139.5793 -8.2278 0.0035 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -991.055031356 Eh
Zero-point correction 0.280802 Eh
Thermal correction to Energy 0.299101 Eh
Thermal correction to Enthalpy 0.300045 Eh
Thermal correction to Gibbs Free Energy 0.232637 Eh
Sum of electronic and zero-point Energies -990.774230 Eh
Sum of electronic and thermal Energies -990.755931 Eh
Sum of electronic and thermal Enthalpies -990.754986 Eh
Sum of electronic and thermal Free Energies -990.822394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5968 2.3677 0.0004 2.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8160 -131.3404 -139.5793 8.6595 -0.0035 0.0001

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