GENERAL INFO

Title: 000193758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -629.380218346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7160 2.6933 1.8390 3.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9550 -77.7730 -73.1855 -0.0665 1.3386 0.0508

JOB |

Energies

Energy Value Units
SCF Done: -629.380123373 Eh
Zero-point correction 0.204392 Eh
Thermal correction to Energy 0.216697 Eh
Thermal correction to Enthalpy 0.217641 Eh
Thermal correction to Gibbs Free Energy 0.167128 Eh
Sum of electronic and zero-point Energies -629.175732 Eh
Sum of electronic and thermal Energies -629.163426 Eh
Sum of electronic and thermal Enthalpies -629.162482 Eh
Sum of electronic and thermal Free Energies -629.212995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4665 2.5600 -2.2088 3.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3601 -77.2432 -73.2867 0.8602 0.7572 0.0599

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