GENERAL INFO

Title: 000299153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188287
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: -439.897164800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8127 4.6695 -0.1008 6.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2310 -53.8482 -53.5468 9.3394 -0.1047 0.3868

JOB |

Energies

Energy Value Units
SCF Done: -439.897171509 Eh
Zero-point correction 0.167585 Eh
Thermal correction to Energy 0.177051 Eh
Thermal correction to Enthalpy 0.177995 Eh
Thermal correction to Gibbs Free Energy 0.133136 Eh
Sum of electronic and zero-point Energies -439.729586 Eh
Sum of electronic and thermal Energies -439.720121 Eh
Sum of electronic and thermal Enthalpies -439.719176 Eh
Sum of electronic and thermal Free Energies -439.764035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7812 4.6934 0.1591 6.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8045 -54.0911 -53.5583 -9.8775 -0.2584 -0.4337

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