GENERAL INFO

Title: 000091357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.950604954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4795 -0.0950 -2.4005 5.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3166 -52.0538 -54.3546 3.6485 0.2963 -3.4171

JOB |

Energies

Energy Value Units
SCF Done: -403.950613711 Eh
Zero-point correction 0.187703 Eh
Thermal correction to Energy 0.198894 Eh
Thermal correction to Enthalpy 0.199838 Eh
Thermal correction to Gibbs Free Energy 0.151321 Eh
Sum of electronic and zero-point Energies -403.762911 Eh
Sum of electronic and thermal Energies -403.751720 Eh
Sum of electronic and thermal Enthalpies -403.750776 Eh
Sum of electronic and thermal Free Energies -403.799293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4299 0.4250 -2.4764 5.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4054 -51.1740 -55.0978 2.1236 1.6414 -3.1333

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