GENERAL INFO

Title: 000212062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.636469582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5464 -0.9560 -2.4230 2.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9073 -87.7150 -100.3795 10.3344 4.8485 -9.1559

JOB |

Energies

Energy Value Units
SCF Done: -781.636496784 Eh
Zero-point correction 0.226210 Eh
Thermal correction to Energy 0.241152 Eh
Thermal correction to Enthalpy 0.242096 Eh
Thermal correction to Gibbs Free Energy 0.184069 Eh
Sum of electronic and zero-point Energies -781.410286 Eh
Sum of electronic and thermal Energies -781.395345 Eh
Sum of electronic and thermal Enthalpies -781.394401 Eh
Sum of electronic and thermal Free Energies -781.452427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3071 0.8850 -2.4909 2.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9341 -84.4958 -100.3387 10.5586 -6.9659 7.0382

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