GENERAL INFO

Title: 000103780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 2
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: -479.081522194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 -2.0298 -0.0450 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5226 -64.8586 -61.4953 -9.5520 -3.4317 -6.2602

JOB |

Energies

Energy Value Units
SCF Done: -479.081532835 Eh
Zero-point correction 0.190872 Eh
Thermal correction to Energy 0.203492 Eh
Thermal correction to Enthalpy 0.204436 Eh
Thermal correction to Gibbs Free Energy 0.151013 Eh
Sum of electronic and zero-point Energies -478.890661 Eh
Sum of electronic and thermal Energies -478.878041 Eh
Sum of electronic and thermal Enthalpies -478.877097 Eh
Sum of electronic and thermal Free Energies -478.930520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0008 1.9375 0.2268 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7518 -65.7564 -62.7274 8.5935 3.7219 -6.8782

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