GENERAL INFO

Title: 000223420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131836
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: -480.340018215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6922 3.0413 2.2107 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2526 -63.3039 -59.7652 -4.9602 -1.4193 1.3826

JOB |

Energies

Energy Value Units
SCF Done: -480.340036318 Eh
Zero-point correction 0.216054 Eh
Thermal correction to Energy 0.228756 Eh
Thermal correction to Enthalpy 0.229700 Eh
Thermal correction to Gibbs Free Energy 0.174691 Eh
Sum of electronic and zero-point Energies -480.123983 Eh
Sum of electronic and thermal Energies -480.111281 Eh
Sum of electronic and thermal Enthalpies -480.110337 Eh
Sum of electronic and thermal Free Energies -480.165346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6184 2.6602 2.7569 5.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1895 -63.6547 -59.9553 -4.7331 -2.8374 0.4502

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