GENERAL INFO

Title: 000260480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.817107986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7531 2.5955 -0.4805 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4036 -105.4472 -91.4382 5.7203 -2.8537 -3.0705

JOB |

Energies

Energy Value Units
SCF Done: -799.817139221 Eh
Zero-point correction 0.246711 Eh
Thermal correction to Energy 0.261402 Eh
Thermal correction to Enthalpy 0.262347 Eh
Thermal correction to Gibbs Free Energy 0.204143 Eh
Sum of electronic and zero-point Energies -799.570428 Eh
Sum of electronic and thermal Energies -799.555737 Eh
Sum of electronic and thermal Enthalpies -799.554793 Eh
Sum of electronic and thermal Free Energies -799.612996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5995 -2.7389 0.5366 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3789 -106.9457 -90.9174 -5.5724 3.7084 -1.6218

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