GENERAL INFO

Title: 000224399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131072
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: -596.890912358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0516 0.1104 0.9438 0.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0723 -78.0998 -83.1946 0.6323 -2.6293 3.6551

JOB |

Energies

Energy Value Units
SCF Done: -596.890963008 Eh
Zero-point correction 0.280313 Eh
Thermal correction to Energy 0.294673 Eh
Thermal correction to Enthalpy 0.295617 Eh
Thermal correction to Gibbs Free Energy 0.238329 Eh
Sum of electronic and zero-point Energies -596.610650 Eh
Sum of electronic and thermal Energies -596.596290 Eh
Sum of electronic and thermal Enthalpies -596.595346 Eh
Sum of electronic and thermal Free Energies -596.652634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 0.1494 -0.9375 0.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0745 -77.8303 -83.4912 -0.5237 -2.5460 -3.5089

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