GENERAL INFO

Title: 000011935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6805
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: -686.338622848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6271 3.8432 0.8609 3.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8781 -99.6928 -89.3020 -4.2507 -0.5890 2.0527

JOB |

Energies

Energy Value Units
SCF Done: -686.338641928 Eh
Zero-point correction 0.219059 Eh
Thermal correction to Energy 0.232390 Eh
Thermal correction to Enthalpy 0.233334 Eh
Thermal correction to Gibbs Free Energy 0.176957 Eh
Sum of electronic and zero-point Energies -686.119583 Eh
Sum of electronic and thermal Energies -686.106252 Eh
Sum of electronic and thermal Enthalpies -686.105308 Eh
Sum of electronic and thermal Free Energies -686.161685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1230 -3.8912 -0.8649 3.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7954 -100.4358 -89.4575 1.5968 0.1371 1.6443

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