GENERAL INFO

Title: 000018802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13277
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: -554.286958211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3165 -5.3330 2.6355 5.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7135 -70.8641 -68.8815 -5.1106 -3.4494 -1.2073

JOB |

Energies

Energy Value Units
SCF Done: -554.286963776 Eh
Zero-point correction 0.199338 Eh
Thermal correction to Energy 0.211207 Eh
Thermal correction to Enthalpy 0.212151 Eh
Thermal correction to Gibbs Free Energy 0.161099 Eh
Sum of electronic and zero-point Energies -554.087626 Eh
Sum of electronic and thermal Energies -554.075757 Eh
Sum of electronic and thermal Enthalpies -554.074812 Eh
Sum of electronic and thermal Free Energies -554.125865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3860 -5.2987 -2.6946 5.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1539 -72.0404 -69.0116 5.1312 -2.8032 1.2762

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