GENERAL INFO

Title: 000076475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48769
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: -554.310226891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.6077 -4.3380 4.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2739 -61.2738 -69.1599 2.1482 -2.9316 -3.3035

JOB |

Energies

Energy Value Units
SCF Done: -554.310230485 Eh
Zero-point correction 0.196904 Eh
Thermal correction to Energy 0.210166 Eh
Thermal correction to Enthalpy 0.211110 Eh
Thermal correction to Gibbs Free Energy 0.156320 Eh
Sum of electronic and zero-point Energies -554.113326 Eh
Sum of electronic and thermal Energies -554.100065 Eh
Sum of electronic and thermal Enthalpies -554.099121 Eh
Sum of electronic and thermal Free Energies -554.153910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4965 -1.1137 4.2478 4.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3929 -60.0053 -70.7230 -1.6469 2.5202 -2.6352

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