GENERAL INFO

Title: 000256595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162542
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: -598.060661142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2984 1.4758 -0.1531 1.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3656 -82.9312 -82.7196 0.5842 -3.6677 -2.2610

JOB |

Energies

Energy Value Units
SCF Done: -598.060599289 Eh
Zero-point correction 0.298593 Eh
Thermal correction to Energy 0.314770 Eh
Thermal correction to Enthalpy 0.315714 Eh
Thermal correction to Gibbs Free Energy 0.252445 Eh
Sum of electronic and zero-point Energies -597.762006 Eh
Sum of electronic and thermal Energies -597.745829 Eh
Sum of electronic and thermal Enthalpies -597.744885 Eh
Sum of electronic and thermal Free Energies -597.808154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2823 -1.2294 0.8368 1.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4582 -84.9416 -80.8279 1.2264 3.5768 -1.0851

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