GENERAL INFO

Title: 000130846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75462
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: -667.500589622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 -0.6132 -1.0471 2.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0766 -82.7314 -74.1263 -25.0651 0.5263 -0.3622

JOB |

Energies

Energy Value Units
SCF Done: -667.500592183 Eh
Zero-point correction 0.209606 Eh
Thermal correction to Energy 0.222979 Eh
Thermal correction to Enthalpy 0.223923 Eh
Thermal correction to Gibbs Free Energy 0.168302 Eh
Sum of electronic and zero-point Energies -667.290987 Eh
Sum of electronic and thermal Energies -667.277613 Eh
Sum of electronic and thermal Enthalpies -667.276669 Eh
Sum of electronic and thermal Free Energies -667.332290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9656 -0.5562 1.0936 2.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1389 -83.3657 -74.3618 25.1661 0.1210 0.3660

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