GENERAL INFO

Title: 000070805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46790
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: -595.714835116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 -2.1652 -0.4851 2.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8478 -93.8632 -75.7629 -4.2534 -4.4584 1.3414

JOB |

Energies

Energy Value Units
SCF Done: -595.714608871 Eh
Zero-point correction 0.257581 Eh
Thermal correction to Energy 0.270454 Eh
Thermal correction to Enthalpy 0.271398 Eh
Thermal correction to Gibbs Free Energy 0.217307 Eh
Sum of electronic and zero-point Energies -595.457028 Eh
Sum of electronic and thermal Energies -595.444155 Eh
Sum of electronic and thermal Enthalpies -595.443211 Eh
Sum of electronic and thermal Free Energies -595.497301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2923 -1.9973 -0.6595 2.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1217 -94.4628 -77.1764 -1.6712 -2.8938 -2.5878

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