GENERAL INFO

Title: 000161850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101495
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: -629.395841434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2548 1.9681 -1.1586 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9257 -74.6140 -72.6808 -0.6572 2.2590 9.2910

JOB |

Energies

Energy Value Units
SCF Done: -629.395849814 Eh
Zero-point correction 0.202596 Eh
Thermal correction to Energy 0.215323 Eh
Thermal correction to Enthalpy 0.216267 Eh
Thermal correction to Gibbs Free Energy 0.163923 Eh
Sum of electronic and zero-point Energies -629.193254 Eh
Sum of electronic and thermal Energies -629.180527 Eh
Sum of electronic and thermal Enthalpies -629.179583 Eh
Sum of electronic and thermal Free Energies -629.231927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1445 -2.0332 -1.3369 3.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8577 -73.9750 -73.6171 0.2664 -1.5657 -9.5106

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