GENERAL INFO

Title: 000237953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144046
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: -723.543736784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8231 -3.4669 0.7472 5.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1902 -94.1586 -90.5724 1.9698 6.8057 -6.3233

JOB |

Energies

Energy Value Units
SCF Done: -723.543648423 Eh
Zero-point correction 0.219362 Eh
Thermal correction to Energy 0.232489 Eh
Thermal correction to Enthalpy 0.233433 Eh
Thermal correction to Gibbs Free Energy 0.178607 Eh
Sum of electronic and zero-point Energies -723.324286 Eh
Sum of electronic and thermal Energies -723.311160 Eh
Sum of electronic and thermal Enthalpies -723.310216 Eh
Sum of electronic and thermal Free Energies -723.365042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1956 2.6559 -1.5945 5.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6244 -98.1856 -87.4313 -5.1258 -5.2149 -4.5843

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