GENERAL INFO

Title: 000167891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.111363550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 1.0230 3.1329 3.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7472 -54.7773 -60.9470 -2.4191 -4.8819 -0.4296

JOB |

Energies

Energy Value Units
SCF Done: -405.111377728 Eh
Zero-point correction 0.207984 Eh
Thermal correction to Energy 0.220142 Eh
Thermal correction to Enthalpy 0.221086 Eh
Thermal correction to Gibbs Free Energy 0.170690 Eh
Sum of electronic and zero-point Energies -404.903394 Eh
Sum of electronic and thermal Energies -404.891235 Eh
Sum of electronic and thermal Enthalpies -404.890291 Eh
Sum of electronic and thermal Free Energies -404.940688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5742 -1.0074 3.0887 3.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3680 -54.2315 -60.2072 -2.8042 5.7722 -0.2679

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