GENERAL INFO

Title: 000278143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O
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: -653.146328343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8145 0.8958 -0.1307 4.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6792 -99.3249 -94.1263 3.7521 -0.0848 -3.2060

JOB |

Energies

Energy Value Units
SCF Done: -653.146328773 Eh
Zero-point correction 0.300928 Eh
Thermal correction to Energy 0.317776 Eh
Thermal correction to Enthalpy 0.318720 Eh
Thermal correction to Gibbs Free Energy 0.255122 Eh
Sum of electronic and zero-point Energies -652.845401 Eh
Sum of electronic and thermal Energies -652.828553 Eh
Sum of electronic and thermal Enthalpies -652.827609 Eh
Sum of electronic and thermal Free Energies -652.891207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8119 -0.8540 0.3455 4.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7725 -100.5669 -92.9965 -3.6830 1.3398 -1.5645

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