GENERAL INFO

Title: 000115670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 2
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: -556.441137103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2785 -0.4222 -2.2932 2.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3216 -71.6244 -71.3855 -0.5302 8.3628 -2.5750

JOB |

Energies

Energy Value Units
SCF Done: -556.441222025 Eh
Zero-point correction 0.229832 Eh
Thermal correction to Energy 0.242104 Eh
Thermal correction to Enthalpy 0.243048 Eh
Thermal correction to Gibbs Free Energy 0.191818 Eh
Sum of electronic and zero-point Energies -556.211390 Eh
Sum of electronic and thermal Energies -556.199118 Eh
Sum of electronic and thermal Enthalpies -556.198174 Eh
Sum of electronic and thermal Free Energies -556.249405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 0.1022 2.3360 2.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5668 -71.2028 -72.6000 1.0009 -8.1141 -1.6356

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