GENERAL INFO

Title: 000259458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.900024350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5779 -2.1174 -1.1088 2.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2394 -82.5160 -80.2853 2.8221 -1.0809 -2.6714

JOB |

Energies

Energy Value Units
SCF Done: -596.899977175 Eh
Zero-point correction 0.280381 Eh
Thermal correction to Energy 0.295300 Eh
Thermal correction to Enthalpy 0.296244 Eh
Thermal correction to Gibbs Free Energy 0.236032 Eh
Sum of electronic and zero-point Energies -596.619596 Eh
Sum of electronic and thermal Energies -596.604677 Eh
Sum of electronic and thermal Enthalpies -596.603733 Eh
Sum of electronic and thermal Free Energies -596.663945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7141 -2.0652 0.9998 2.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6206 -83.9484 -79.3762 -0.0548 -2.5638 2.1629

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