GENERAL INFO

Title: 000087197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -670.983643197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4850 -0.1817 -0.6846 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8424 -86.7033 -77.1437 -12.6099 -4.4213 -8.9446

JOB |

Energies

Energy Value Units
SCF Done: -670.983622012 Eh
Zero-point correction 0.274169 Eh
Thermal correction to Energy 0.291182 Eh
Thermal correction to Enthalpy 0.292126 Eh
Thermal correction to Gibbs Free Energy 0.225990 Eh
Sum of electronic and zero-point Energies -670.709453 Eh
Sum of electronic and thermal Energies -670.692440 Eh
Sum of electronic and thermal Enthalpies -670.691496 Eh
Sum of electronic and thermal Free Energies -670.757632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4998 -0.1226 -0.6658 1.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5787 -85.5062 -77.4935 -12.3404 -4.6524 -8.8979

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