GENERAL INFO

Title: 000028506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23016
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: -686.407622258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3071 -8.9159 -0.2514 9.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3342 -88.3990 -96.2023 -11.1545 -1.0233 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -686.407625239 Eh
Zero-point correction 0.218560 Eh
Thermal correction to Energy 0.233157 Eh
Thermal correction to Enthalpy 0.234101 Eh
Thermal correction to Gibbs Free Energy 0.176099 Eh
Sum of electronic and zero-point Energies -686.189065 Eh
Sum of electronic and thermal Energies -686.174468 Eh
Sum of electronic and thermal Enthalpies -686.173524 Eh
Sum of electronic and thermal Free Energies -686.231526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9430 9.0851 -0.1610 9.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1053 -89.3900 -96.1982 -13.5644 0.9575 -0.6458

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