GENERAL INFO

Title: 000116949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93401
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: -667.450708607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3623 -0.1497 -0.1213 2.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2228 -75.6621 -82.1996 2.7371 -6.9003 -5.4312

JOB |

Energies

Energy Value Units
SCF Done: -667.450652745 Eh
Zero-point correction 0.206115 Eh
Thermal correction to Energy 0.220773 Eh
Thermal correction to Enthalpy 0.221717 Eh
Thermal correction to Gibbs Free Energy 0.162752 Eh
Sum of electronic and zero-point Energies -667.244538 Eh
Sum of electronic and thermal Energies -667.229880 Eh
Sum of electronic and thermal Enthalpies -667.228936 Eh
Sum of electronic and thermal Free Energies -667.287901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3377 0.2771 -0.2780 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0090 -73.4763 -84.7169 4.4453 6.1196 0.6529

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