GENERAL INFO

Title: 000214773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127766
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: -439.776693387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4632 1.1767 -1.4749 5.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6467 -55.8639 -53.8950 1.7189 -1.7386 0.1400

JOB |

Energies

Energy Value Units
SCF Done: -439.776695456 Eh
Zero-point correction 0.164070 Eh
Thermal correction to Energy 0.174464 Eh
Thermal correction to Enthalpy 0.175408 Eh
Thermal correction to Gibbs Free Energy 0.127234 Eh
Sum of electronic and zero-point Energies -439.612625 Eh
Sum of electronic and thermal Energies -439.602231 Eh
Sum of electronic and thermal Enthalpies -439.601287 Eh
Sum of electronic and thermal Free Energies -439.649462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4252 -1.1748 1.6110 5.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1252 -55.8415 -53.9409 -1.7236 2.0821 0.1475

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