GENERAL INFO

Title: 000296717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.349851309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 0.3119 -1.9933 2.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8653 -62.8568 -72.0274 -3.8812 3.0879 3.0200

JOB |

Energies

Energy Value Units
SCF Done: -518.349815128 Eh
Zero-point correction 0.220633 Eh
Thermal correction to Energy 0.233159 Eh
Thermal correction to Enthalpy 0.234103 Eh
Thermal correction to Gibbs Free Energy 0.181996 Eh
Sum of electronic and zero-point Energies -518.129182 Eh
Sum of electronic and thermal Energies -518.116656 Eh
Sum of electronic and thermal Enthalpies -518.115712 Eh
Sum of electronic and thermal Free Energies -518.167819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3049 -0.2376 1.8780 2.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1546 -62.3960 -71.4652 3.9431 -3.9207 2.4423

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