GENERAL INFO

Title: 000156710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -576.943840024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6055 -0.4671 -4.3218 4.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5248 -78.7638 -86.1906 -2.2320 -7.4050 -4.6694

JOB |

Energies

Energy Value Units
SCF Done: -576.943795871 Eh
Zero-point correction 0.293176 Eh
Thermal correction to Energy 0.306683 Eh
Thermal correction to Enthalpy 0.307627 Eh
Thermal correction to Gibbs Free Energy 0.253718 Eh
Sum of electronic and zero-point Energies -576.650620 Eh
Sum of electronic and thermal Energies -576.637113 Eh
Sum of electronic and thermal Enthalpies -576.636169 Eh
Sum of electronic and thermal Free Energies -576.690078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 0.1306 -4.3581 4.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6900 -78.4870 -87.5432 -1.7505 6.7544 5.3289

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