GENERAL INFO

Title: 000273964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.334420966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3424 -1.4063 0.0000 1.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8290 -84.3421 -99.1002 -0.6582 0.0017 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -686.334422781 Eh
Zero-point correction 0.216852 Eh
Thermal correction to Energy 0.231076 Eh
Thermal correction to Enthalpy 0.232021 Eh
Thermal correction to Gibbs Free Energy 0.174056 Eh
Sum of electronic and zero-point Energies -686.117571 Eh
Sum of electronic and thermal Energies -686.103346 Eh
Sum of electronic and thermal Enthalpies -686.102402 Eh
Sum of electronic and thermal Free Energies -686.160366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 1.4102 0.0000 1.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8523 -84.4000 -99.1001 0.8855 -0.0017 0.0009

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