GENERAL INFO

Title: 000201380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 4
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: -667.475469535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8144 -0.7512 0.7837 1.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0266 -64.8350 -86.0622 -4.0321 5.5119 1.2745

JOB |

Energies

Energy Value Units
SCF Done: -667.475450299 Eh
Zero-point correction 0.209608 Eh
Thermal correction to Energy 0.222852 Eh
Thermal correction to Enthalpy 0.223796 Eh
Thermal correction to Gibbs Free Energy 0.167869 Eh
Sum of electronic and zero-point Energies -667.265842 Eh
Sum of electronic and thermal Energies -667.252599 Eh
Sum of electronic and thermal Enthalpies -667.251654 Eh
Sum of electronic and thermal Free Energies -667.307581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8466 0.9538 -0.4631 1.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2836 -77.2923 -82.7971 -5.0765 6.2248 5.4203

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