GENERAL INFO

Title: 000091280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59170
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: -403.987253368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0312 -2.0983 1.2194 4.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9663 -52.2830 -54.6988 -4.5940 2.6959 2.1128

JOB |

Energies

Energy Value Units
SCF Done: -403.987253828 Eh
Zero-point correction 0.193643 Eh
Thermal correction to Energy 0.202391 Eh
Thermal correction to Enthalpy 0.203335 Eh
Thermal correction to Gibbs Free Energy 0.160112 Eh
Sum of electronic and zero-point Energies -403.793610 Eh
Sum of electronic and thermal Energies -403.784863 Eh
Sum of electronic and thermal Enthalpies -403.783919 Eh
Sum of electronic and thermal Free Energies -403.827142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 1.9680 1.0359 4.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0677 -51.9858 -54.4070 -4.2762 -2.1904 -1.8236

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