GENERAL INFO

Title: 000075346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 3
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: -554.262109708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5382 1.9542 0.9252 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6481 -70.8384 -69.5829 -0.6203 0.5403 -0.9698

JOB |

Energies

Energy Value Units
SCF Done: -554.262111583 Eh
Zero-point correction 0.196289 Eh
Thermal correction to Energy 0.209652 Eh
Thermal correction to Enthalpy 0.210596 Eh
Thermal correction to Gibbs Free Energy 0.153921 Eh
Sum of electronic and zero-point Energies -554.065823 Eh
Sum of electronic and thermal Energies -554.052460 Eh
Sum of electronic and thermal Enthalpies -554.051516 Eh
Sum of electronic and thermal Free Energies -554.108190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4649 -1.8806 -1.1004 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7391 -70.5395 -69.8146 1.5193 -0.2056 -1.0887

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