GENERAL INFO

Title: 000248149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150742
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: -686.329444351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3257 1.2174 0.9080 2.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7753 -93.1110 -86.2219 1.9525 -0.4511 0.8360

JOB |

Energies

Energy Value Units
SCF Done: -686.329455325 Eh
Zero-point correction 0.219836 Eh
Thermal correction to Energy 0.232964 Eh
Thermal correction to Enthalpy 0.233908 Eh
Thermal correction to Gibbs Free Energy 0.177591 Eh
Sum of electronic and zero-point Energies -686.109619 Eh
Sum of electronic and thermal Energies -686.096491 Eh
Sum of electronic and thermal Enthalpies -686.095547 Eh
Sum of electronic and thermal Free Energies -686.151864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4057 1.2552 -0.7159 2.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5995 -86.7874 -92.6154 -0.0739 -1.6873 2.1649

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