GENERAL INFO

Title: 000273397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170595
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: -819.717068807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9760 2.3405 1.7092 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9528 -97.2040 -107.7960 0.2923 -8.2417 -0.8106

JOB |

Energies

Energy Value Units
SCF Done: -819.717068122 Eh
Zero-point correction 0.229913 Eh
Thermal correction to Energy 0.247132 Eh
Thermal correction to Enthalpy 0.248076 Eh
Thermal correction to Gibbs Free Energy 0.182672 Eh
Sum of electronic and zero-point Energies -819.487156 Eh
Sum of electronic and thermal Energies -819.469937 Eh
Sum of electronic and thermal Enthalpies -819.468992 Eh
Sum of electronic and thermal Free Energies -819.534396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9967 -2.3390 -1.6871 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9782 -97.0747 -108.1855 -0.2494 6.7891 -0.4293

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