GENERAL INFO

Title: 000298851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.347645855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5762 2.1070 1.8308 4.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6663 -59.8385 -65.1614 1.8460 8.0741 0.5204

JOB |

Energies

Energy Value Units
SCF Done: -480.347646736 Eh
Zero-point correction 0.214195 Eh
Thermal correction to Energy 0.226273 Eh
Thermal correction to Enthalpy 0.227218 Eh
Thermal correction to Gibbs Free Energy 0.176576 Eh
Sum of electronic and zero-point Energies -480.133452 Eh
Sum of electronic and thermal Energies -480.121373 Eh
Sum of electronic and thermal Enthalpies -480.120429 Eh
Sum of electronic and thermal Free Energies -480.171070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3804 -2.3014 1.9637 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2917 -60.3259 -65.7382 2.1533 -8.0664 0.1152

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