GENERAL INFO

Title: 000231796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139772
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: -480.356208476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5867 -2.1304 -0.6186 2.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4048 -65.5561 -62.2045 1.8777 1.3182 -0.9070

JOB |

Energies

Energy Value Units
SCF Done: -480.356229522 Eh
Zero-point correction 0.215278 Eh
Thermal correction to Energy 0.228117 Eh
Thermal correction to Enthalpy 0.229061 Eh
Thermal correction to Gibbs Free Energy 0.175631 Eh
Sum of electronic and zero-point Energies -480.140952 Eh
Sum of electronic and thermal Energies -480.128113 Eh
Sum of electronic and thermal Enthalpies -480.127169 Eh
Sum of electronic and thermal Free Energies -480.180598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6029 -1.6052 -1.5250 2.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4216 -63.8268 -63.9564 -2.1208 -0.7045 -1.9489

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