GENERAL INFO

Title: 000103008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 2
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: -595.683442108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6038 -0.8897 0.3401 1.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1852 -80.1932 -80.9982 -5.6752 5.0844 4.6931

JOB |

Energies

Energy Value Units
SCF Done: -595.683485826 Eh
Zero-point correction 0.258502 Eh
Thermal correction to Energy 0.271532 Eh
Thermal correction to Enthalpy 0.272476 Eh
Thermal correction to Gibbs Free Energy 0.218483 Eh
Sum of electronic and zero-point Energies -595.424984 Eh
Sum of electronic and thermal Energies -595.411954 Eh
Sum of electronic and thermal Enthalpies -595.411009 Eh
Sum of electronic and thermal Free Energies -595.465003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5961 -0.9542 0.1480 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3799 -83.9739 -77.0256 7.4116 2.4286 -2.9340

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