GENERAL INFO

Title: 000107316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -592.323224678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5202 2.6172 0.8257 3.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8264 -74.0470 -75.7102 -2.4281 3.7537 -2.0539

JOB |

Energies

Energy Value Units
SCF Done: -592.323246504 Eh
Zero-point correction 0.205017 Eh
Thermal correction to Energy 0.217639 Eh
Thermal correction to Enthalpy 0.218583 Eh
Thermal correction to Gibbs Free Energy 0.164788 Eh
Sum of electronic and zero-point Energies -592.118230 Eh
Sum of electronic and thermal Energies -592.105607 Eh
Sum of electronic and thermal Enthalpies -592.104663 Eh
Sum of electronic and thermal Free Energies -592.158459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6876 -1.0808 -2.4142 3.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9206 -73.9333 -77.4002 2.2210 -1.3937 0.2721

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