GENERAL INFO

Title: 000259059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160525
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: -596.904952270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4477 -2.1520 0.1658 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4837 -84.0200 -78.9463 -3.3008 1.7341 0.2151

JOB |

Energies

Energy Value Units
SCF Done: -596.904956550 Eh
Zero-point correction 0.280987 Eh
Thermal correction to Energy 0.295366 Eh
Thermal correction to Enthalpy 0.296310 Eh
Thermal correction to Gibbs Free Energy 0.239232 Eh
Sum of electronic and zero-point Energies -596.623970 Eh
Sum of electronic and thermal Energies -596.609590 Eh
Sum of electronic and thermal Enthalpies -596.608646 Eh
Sum of electronic and thermal Free Energies -596.665725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4650 2.1384 -0.1880 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3342 -84.3659 -78.9827 3.3970 -1.7989 0.3858

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