GENERAL INFO

Title: 000019083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -480.340663292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4623 2.3753 -0.9144 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1544 -66.3562 -62.4979 -1.4161 -0.3006 1.8310

JOB |

Energies

Energy Value Units
SCF Done: -480.340656175 Eh
Zero-point correction 0.216191 Eh
Thermal correction to Energy 0.228930 Eh
Thermal correction to Enthalpy 0.229874 Eh
Thermal correction to Gibbs Free Energy 0.176451 Eh
Sum of electronic and zero-point Energies -480.124465 Eh
Sum of electronic and thermal Energies -480.111726 Eh
Sum of electronic and thermal Enthalpies -480.110782 Eh
Sum of electronic and thermal Free Energies -480.164205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3957 2.3667 0.9664 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2576 -66.3511 -62.6216 1.8673 -0.2894 -2.0252

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