GENERAL INFO

Title: 000272415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171263
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: -439.817986579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1890 -0.2452 -0.0618 2.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4146 -52.0786 -59.0435 -0.3423 -1.4934 -1.1477

JOB |

Energies

Energy Value Units
SCF Done: -439.817982476 Eh
Zero-point correction 0.164857 Eh
Thermal correction to Energy 0.174172 Eh
Thermal correction to Enthalpy 0.175117 Eh
Thermal correction to Gibbs Free Energy 0.130103 Eh
Sum of electronic and zero-point Energies -439.653125 Eh
Sum of electronic and thermal Energies -439.643810 Eh
Sum of electronic and thermal Enthalpies -439.642866 Eh
Sum of electronic and thermal Free Energies -439.687879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1986 0.0113 0.1450 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7129 -58.7983 -52.1241 -1.9088 0.1977 1.4589

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