GENERAL INFO

Title: 000295615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4
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: -819.698351924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6800 3.3742 -1.1684 3.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1873 -95.0352 -98.1710 -22.3380 0.9751 7.0674

JOB |

Energies

Energy Value Units
SCF Done: -819.698347282 Eh
Zero-point correction 0.229910 Eh
Thermal correction to Energy 0.246905 Eh
Thermal correction to Enthalpy 0.247849 Eh
Thermal correction to Gibbs Free Energy 0.183797 Eh
Sum of electronic and zero-point Energies -819.468437 Eh
Sum of electronic and thermal Energies -819.451443 Eh
Sum of electronic and thermal Enthalpies -819.450498 Eh
Sum of electronic and thermal Free Energies -819.514550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 -2.1686 -2.8425 3.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7872 -87.1362 -105.7120 -18.3910 -11.9290 -1.8677

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