GENERAL INFO

Title: 000247455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149975
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: -480.337183496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6159 4.0568 1.9281 4.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1306 -56.4844 -67.7468 1.9137 0.0766 -2.2793

JOB |

Energies

Energy Value Units
SCF Done: -480.337186748 Eh
Zero-point correction 0.216562 Eh
Thermal correction to Energy 0.229121 Eh
Thermal correction to Enthalpy 0.230065 Eh
Thermal correction to Gibbs Free Energy 0.176765 Eh
Sum of electronic and zero-point Energies -480.120625 Eh
Sum of electronic and thermal Energies -480.108066 Eh
Sum of electronic and thermal Enthalpies -480.107122 Eh
Sum of electronic and thermal Free Energies -480.160422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 4.5275 0.2266 4.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7752 -58.5389 -64.4867 2.1767 0.0443 -5.7161

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