GENERAL INFO

Title: 000137273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71127
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: -404.004911495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2131 -2.1720 0.8874 4.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6907 -56.3272 -54.8076 8.8584 -2.2093 0.3235

JOB |

Energies

Energy Value Units
SCF Done: -404.004916228 Eh
Zero-point correction 0.193146 Eh
Thermal correction to Energy 0.202157 Eh
Thermal correction to Enthalpy 0.203101 Eh
Thermal correction to Gibbs Free Energy 0.159695 Eh
Sum of electronic and zero-point Energies -403.811770 Eh
Sum of electronic and thermal Energies -403.802760 Eh
Sum of electronic and thermal Enthalpies -403.801815 Eh
Sum of electronic and thermal Free Energies -403.845221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8168 2.8042 0.9062 4.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2830 -59.3077 -54.8432 9.5173 2.1977 -0.7500

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