GENERAL INFO

Title: 000096455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 1
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: -686.445583664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6343 0.9997 -1.2451 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7502 -88.3606 -95.8278 5.2567 7.5073 0.0688

JOB |

Energies

Energy Value Units
SCF Done: -686.445575857 Eh
Zero-point correction 0.221604 Eh
Thermal correction to Energy 0.234811 Eh
Thermal correction to Enthalpy 0.235755 Eh
Thermal correction to Gibbs Free Energy 0.181125 Eh
Sum of electronic and zero-point Energies -686.223972 Eh
Sum of electronic and thermal Energies -686.210765 Eh
Sum of electronic and thermal Enthalpies -686.209821 Eh
Sum of electronic and thermal Free Energies -686.264451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6491 1.2052 1.0094 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6754 -88.8556 -97.1047 -3.5670 5.2004 0.5492

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