GENERAL INFO

Title: 000219572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.741279218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2094 -2.2616 1.2410 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6611 -94.1214 -98.8675 6.7927 5.4767 -2.6111

JOB |

Energies

Energy Value Units
SCF Done: -724.741231982 Eh
Zero-point correction 0.241068 Eh
Thermal correction to Energy 0.255959 Eh
Thermal correction to Enthalpy 0.256903 Eh
Thermal correction to Gibbs Free Energy 0.197963 Eh
Sum of electronic and zero-point Energies -724.500164 Eh
Sum of electronic and thermal Energies -724.485273 Eh
Sum of electronic and thermal Enthalpies -724.484329 Eh
Sum of electronic and thermal Free Energies -724.543269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3411 2.2165 -1.0687 3.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1537 -93.3950 -99.1558 -6.2588 -6.2389 -1.7760

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