GENERAL INFO

Title: 000107096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 2
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: -479.065342700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4965 -0.4556 2.5242 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8619 -61.1716 -63.3683 0.4056 1.3853 2.6380

JOB |

Energies

Energy Value Units
SCF Done: -479.065337214 Eh
Zero-point correction 0.192148 Eh
Thermal correction to Energy 0.203921 Eh
Thermal correction to Enthalpy 0.204865 Eh
Thermal correction to Gibbs Free Energy 0.153785 Eh
Sum of electronic and zero-point Energies -478.873190 Eh
Sum of electronic and thermal Energies -478.861416 Eh
Sum of electronic and thermal Enthalpies -478.860472 Eh
Sum of electronic and thermal Free Energies -478.911553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4815 0.3230 -2.5476 2.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8046 -61.0053 -63.8663 0.0437 -1.3274 2.6294

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