GENERAL INFO

Title: 000274118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2
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: -439.845850824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 -3.6824 0.0924 3.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0085 -53.1686 -56.1389 -0.7153 1.0257 4.6996

JOB |

Energies

Energy Value Units
SCF Done: -439.845871944 Eh
Zero-point correction 0.168232 Eh
Thermal correction to Energy 0.175734 Eh
Thermal correction to Enthalpy 0.176678 Eh
Thermal correction to Gibbs Free Energy 0.136704 Eh
Sum of electronic and zero-point Energies -439.677640 Eh
Sum of electronic and thermal Energies -439.670138 Eh
Sum of electronic and thermal Enthalpies -439.669194 Eh
Sum of electronic and thermal Free Energies -439.709168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -3.5787 0.9853 3.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8296 -50.9815 -58.3733 0.0026 -0.0002 3.7462

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