GENERAL INFO

Title: 000298863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.467835410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9474 5.5192 -0.5065 5.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5870 -77.1462 -70.9506 -11.4554 1.1157 -0.9908

JOB |

Energies

Energy Value Units
SCF Done: -556.467882229 Eh
Zero-point correction 0.231827 Eh
Thermal correction to Energy 0.242991 Eh
Thermal correction to Enthalpy 0.243936 Eh
Thermal correction to Gibbs Free Energy 0.195542 Eh
Sum of electronic and zero-point Energies -556.236055 Eh
Sum of electronic and thermal Energies -556.224891 Eh
Sum of electronic and thermal Enthalpies -556.223947 Eh
Sum of electronic and thermal Free Energies -556.272340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3661 4.8958 2.9455 5.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3621 -78.5766 -72.8815 9.7080 5.9249 -3.5728

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