GENERAL INFO

Title: 000078826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49852
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: -403.973202877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6708 0.6857 -0.6379 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1994 -59.0867 -55.3152 -2.5907 2.3868 1.6813

JOB |

Energies

Energy Value Units
SCF Done: -403.973221161 Eh
Zero-point correction 0.189316 Eh
Thermal correction to Energy 0.199625 Eh
Thermal correction to Enthalpy 0.200569 Eh
Thermal correction to Gibbs Free Energy 0.153370 Eh
Sum of electronic and zero-point Energies -403.783905 Eh
Sum of electronic and thermal Energies -403.773596 Eh
Sum of electronic and thermal Enthalpies -403.772652 Eh
Sum of electronic and thermal Free Energies -403.819851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6578 0.8246 0.4631 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3211 -59.3549 -54.8971 3.3350 1.6533 -0.7720

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