GENERAL INFO

Title: 000053722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 3
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: -799.862629207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0589 -2.1834 -1.2710 3.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8116 -106.9778 -99.1259 -11.8052 -3.2208 0.5373

JOB |

Energies

Energy Value Units
SCF Done: -799.862627927 Eh
Zero-point correction 0.243924 Eh
Thermal correction to Energy 0.258958 Eh
Thermal correction to Enthalpy 0.259902 Eh
Thermal correction to Gibbs Free Energy 0.201263 Eh
Sum of electronic and zero-point Energies -799.618704 Eh
Sum of electronic and thermal Energies -799.603670 Eh
Sum of electronic and thermal Enthalpies -799.602726 Eh
Sum of electronic and thermal Free Energies -799.661365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1199 -2.1994 1.0804 3.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4158 -107.4141 -99.5165 11.4825 -2.1201 -0.5134

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