GENERAL INFO

Title: 000239815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153672
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: -480.310419034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 -1.7688 -1.3274 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1169 -64.0843 -63.9462 0.0990 4.2765 -4.7553

JOB |

Energies

Energy Value Units
SCF Done: -480.310437208 Eh
Zero-point correction 0.214834 Eh
Thermal correction to Energy 0.227438 Eh
Thermal correction to Enthalpy 0.228382 Eh
Thermal correction to Gibbs Free Energy 0.174861 Eh
Sum of electronic and zero-point Energies -480.095603 Eh
Sum of electronic and thermal Energies -480.083000 Eh
Sum of electronic and thermal Enthalpies -480.082055 Eh
Sum of electronic and thermal Free Energies -480.135576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6544 2.1707 -0.1352 2.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6338 -68.1294 -59.3217 -3.6089 -3.1976 -0.4368

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