GENERAL INFO

Title: 000240395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.106111716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4136 0.2051 2.2091 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8175 -80.6634 -85.0288 2.2331 0.9496 1.0379

JOB |

Energies

Energy Value Units
SCF Done: -598.106095820 Eh
Zero-point correction 0.299014 Eh
Thermal correction to Energy 0.315806 Eh
Thermal correction to Enthalpy 0.316750 Eh
Thermal correction to Gibbs Free Energy 0.253535 Eh
Sum of electronic and zero-point Energies -597.807082 Eh
Sum of electronic and thermal Energies -597.790290 Eh
Sum of electronic and thermal Enthalpies -597.789346 Eh
Sum of electronic and thermal Free Energies -597.852561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 0.6749 -2.1260 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9341 -80.1612 -85.3639 -2.5741 0.8216 -0.3916

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