GENERAL INFO

Title: 000058511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -575.774374465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 -1.4613 -0.5782 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1121 -77.3265 -80.4126 3.4865 3.7886 -2.0190

JOB |

Energies

Energy Value Units
SCF Done: -575.774295934 Eh
Zero-point correction 0.271466 Eh
Thermal correction to Energy 0.284405 Eh
Thermal correction to Enthalpy 0.285349 Eh
Thermal correction to Gibbs Free Energy 0.231904 Eh
Sum of electronic and zero-point Energies -575.502830 Eh
Sum of electronic and thermal Energies -575.489891 Eh
Sum of electronic and thermal Enthalpies -575.488947 Eh
Sum of electronic and thermal Free Energies -575.542392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2524 -1.4307 -0.6144 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8660 -76.8131 -80.1014 3.7383 4.2046 -1.3564

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