GENERAL INFO

Title: 000221249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2
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: -441.092896781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 2.4456 -0.0125 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1758 -58.1421 -55.3597 -8.5406 0.0299 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -441.092897704 Eh
Zero-point correction 0.188681 Eh
Thermal correction to Energy 0.200224 Eh
Thermal correction to Enthalpy 0.201168 Eh
Thermal correction to Gibbs Free Energy 0.150239 Eh
Sum of electronic and zero-point Energies -440.904216 Eh
Sum of electronic and thermal Energies -440.892674 Eh
Sum of electronic and thermal Enthalpies -440.891730 Eh
Sum of electronic and thermal Free Energies -440.942659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 -2.4464 0.0015 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0801 -58.3848 -55.3596 8.5725 -0.0021 0.0000

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