GENERAL INFO

Title: 000048653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.830966515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3331 -2.4302 -0.7353 6.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9248 -67.0818 -73.7593 -6.4163 -1.4906 1.2126

JOB |

Energies

Energy Value Units
SCF Done: -594.830954361 Eh
Zero-point correction 0.247230 Eh
Thermal correction to Energy 0.261020 Eh
Thermal correction to Enthalpy 0.261964 Eh
Thermal correction to Gibbs Free Energy 0.207723 Eh
Sum of electronic and zero-point Energies -594.583725 Eh
Sum of electronic and thermal Energies -594.569935 Eh
Sum of electronic and thermal Enthalpies -594.568990 Eh
Sum of electronic and thermal Free Energies -594.623231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0454 -2.9975 0.0006 6.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4893 -66.4612 -74.0291 -5.7539 -0.0097 -0.0072

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