GENERAL INFO

Title: 000283696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.135384093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6216 -0.0224 -0.4259 0.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1183 -63.5935 -61.1829 -5.1864 -3.0053 -3.5075

JOB |

Energies

Energy Value Units
SCF Done: -479.135426000 Eh
Zero-point correction 0.197021 Eh
Thermal correction to Energy 0.207076 Eh
Thermal correction to Enthalpy 0.208020 Eh
Thermal correction to Gibbs Free Energy 0.160610 Eh
Sum of electronic and zero-point Energies -478.938405 Eh
Sum of electronic and thermal Energies -478.928350 Eh
Sum of electronic and thermal Enthalpies -478.927406 Eh
Sum of electronic and thermal Free Energies -478.974816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6235 -0.0063 -0.4234 0.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7831 -63.9971 -61.1419 -5.0825 -2.8217 -3.5916

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