GENERAL INFO

Title: 000270760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172516
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: -598.102267192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5063 0.4489 -1.9087 2.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8262 -81.5462 -84.0864 -2.4944 -0.0408 0.2529

JOB |

Energies

Energy Value Units
SCF Done: -598.102252651 Eh
Zero-point correction 0.299222 Eh
Thermal correction to Energy 0.316117 Eh
Thermal correction to Enthalpy 0.317061 Eh
Thermal correction to Gibbs Free Energy 0.254064 Eh
Sum of electronic and zero-point Energies -597.803031 Eh
Sum of electronic and thermal Energies -597.786136 Eh
Sum of electronic and thermal Enthalpies -597.785191 Eh
Sum of electronic and thermal Free Energies -597.848188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4259 0.7350 1.8391 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6142 -80.7539 -84.2849 3.5577 -0.3528 -0.5450

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