GENERAL INFO

Title: 000100977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 3
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: -670.844513948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8071 -2.9549 4.1940 5.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2246 -83.5149 -86.7744 4.8690 -2.8225 5.5245

JOB |

Energies

Energy Value Units
SCF Done: -670.844468085 Eh
Zero-point correction 0.258679 Eh
Thermal correction to Energy 0.275220 Eh
Thermal correction to Enthalpy 0.276164 Eh
Thermal correction to Gibbs Free Energy 0.209962 Eh
Sum of electronic and zero-point Energies -670.585789 Eh
Sum of electronic and thermal Energies -670.569248 Eh
Sum of electronic and thermal Enthalpies -670.568304 Eh
Sum of electronic and thermal Free Energies -670.634506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7572 3.2706 -3.9627 5.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1939 -84.5598 -86.1967 -5.3655 2.6938 5.8970

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