GENERAL INFO

Title: 000263174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.246941971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 0.0053 -0.5149 1.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2032 -67.2308 -68.3919 3.3858 1.2978 0.7273

JOB |

Energies

Energy Value Units
SCF Done: -481.246935602 Eh
Zero-point correction 0.223780 Eh
Thermal correction to Energy 0.236033 Eh
Thermal correction to Enthalpy 0.236977 Eh
Thermal correction to Gibbs Free Energy 0.183367 Eh
Sum of electronic and zero-point Energies -481.023155 Eh
Sum of electronic and thermal Energies -481.010902 Eh
Sum of electronic and thermal Enthalpies -481.009958 Eh
Sum of electronic and thermal Free Energies -481.063568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 0.0768 -0.5056 1.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7021 -66.8582 -68.6155 3.6414 -0.7148 -0.4888

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