GENERAL INFO

Title: 000236211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.554625558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1226 -4.8762 1.3278 5.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7322 -86.7217 -97.1902 6.7883 6.5994 3.5916

JOB |

Energies

Energy Value Units
SCF Done: -723.554673320 Eh
Zero-point correction 0.219555 Eh
Thermal correction to Energy 0.233733 Eh
Thermal correction to Enthalpy 0.234678 Eh
Thermal correction to Gibbs Free Energy 0.175232 Eh
Sum of electronic and zero-point Energies -723.335119 Eh
Sum of electronic and thermal Energies -723.320940 Eh
Sum of electronic and thermal Enthalpies -723.319996 Eh
Sum of electronic and thermal Free Energies -723.379441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2628 4.6538 0.1273 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1025 -87.9106 -95.0260 -0.4748 -7.3059 6.8587

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