GENERAL INFO

Title: 000046612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.701454089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5346 -0.8297 -0.0015 5.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7612 -62.1010 -68.6862 -2.4481 -0.0084 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -519.701456534 Eh
Zero-point correction 0.242839 Eh
Thermal correction to Energy 0.255614 Eh
Thermal correction to Enthalpy 0.256559 Eh
Thermal correction to Gibbs Free Energy 0.204999 Eh
Sum of electronic and zero-point Energies -519.458617 Eh
Sum of electronic and thermal Energies -519.445842 Eh
Sum of electronic and thermal Enthalpies -519.444898 Eh
Sum of electronic and thermal Free Energies -519.496457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1783 -0.9518 0.0002 5.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5199 -62.0918 -68.6862 2.1859 -0.0002 -0.0006

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