GENERAL INFO

Title: 000096956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 2
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: -761.471732325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9819 0.5943 1.5050 4.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3872 -92.6157 -99.0140 2.9849 5.7010 3.2236

JOB |

Energies

Energy Value Units
SCF Done: -761.471679220 Eh
Zero-point correction 0.223774 Eh
Thermal correction to Energy 0.238292 Eh
Thermal correction to Enthalpy 0.239236 Eh
Thermal correction to Gibbs Free Energy 0.179686 Eh
Sum of electronic and zero-point Energies -761.247905 Eh
Sum of electronic and thermal Energies -761.233387 Eh
Sum of electronic and thermal Enthalpies -761.232443 Eh
Sum of electronic and thermal Free Energies -761.291994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9691 1.5469 -0.5684 4.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8302 -92.9362 -98.6485 -6.3951 1.3159 3.4054

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