GENERAL INFO

Title: 000299823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187760
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: -441.015972127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7162 0.5486 0.3923 2.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1164 -56.3599 -56.6587 -3.0676 -1.5824 4.6302

JOB |

Energies

Energy Value Units
SCF Done: -441.016015181 Eh
Zero-point correction 0.189300 Eh
Thermal correction to Energy 0.199362 Eh
Thermal correction to Enthalpy 0.200306 Eh
Thermal correction to Gibbs Free Energy 0.153242 Eh
Sum of electronic and zero-point Energies -440.826715 Eh
Sum of electronic and thermal Energies -440.816653 Eh
Sum of electronic and thermal Enthalpies -440.815709 Eh
Sum of electronic and thermal Free Energies -440.862774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6830 -0.7773 -0.1741 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9559 -52.7357 -60.4611 3.5379 -0.2633 2.3053

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