GENERAL INFO

Title: 000083488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55352
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: -479.135219482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5056 -0.8876 0.0014 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6950 -68.5143 -59.4638 -14.8006 0.0213 -0.0233

JOB |

Energies

Energy Value Units
SCF Done: -479.135215702 Eh
Zero-point correction 0.191384 Eh
Thermal correction to Energy 0.202537 Eh
Thermal correction to Enthalpy 0.203481 Eh
Thermal correction to Gibbs Free Energy 0.153340 Eh
Sum of electronic and zero-point Energies -478.943832 Eh
Sum of electronic and thermal Energies -478.932679 Eh
Sum of electronic and thermal Enthalpies -478.931735 Eh
Sum of electronic and thermal Free Energies -478.981876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5321 0.8410 0.0023 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9094 -69.4449 -59.4640 14.1924 -0.0205 0.0095

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