GENERAL INFO

Title: 000290337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO4
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: -667.484093731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7705 -3.1264 -0.3937 3.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1305 -83.1919 -75.2115 -17.9266 -2.9787 -3.4947

JOB |

Energies

Energy Value Units
SCF Done: -667.484085393 Eh
Zero-point correction 0.208565 Eh
Thermal correction to Energy 0.222333 Eh
Thermal correction to Enthalpy 0.223277 Eh
Thermal correction to Gibbs Free Energy 0.166243 Eh
Sum of electronic and zero-point Energies -667.275520 Eh
Sum of electronic and thermal Energies -667.261752 Eh
Sum of electronic and thermal Enthalpies -667.260808 Eh
Sum of electronic and thermal Free Energies -667.317843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6821 -3.1742 0.4005 3.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3822 -84.2528 -75.2735 18.0624 -2.8784 3.8944

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