GENERAL INFO

Title: 000184234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -653.114864132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7837 0.4533 2.9448 4.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4753 -91.7852 -92.5110 -0.0864 -2.5082 -0.1119

JOB |

Energies

Energy Value Units
SCF Done: -653.114896318 Eh
Zero-point correction 0.299776 Eh
Thermal correction to Energy 0.316384 Eh
Thermal correction to Enthalpy 0.317328 Eh
Thermal correction to Gibbs Free Energy 0.256252 Eh
Sum of electronic and zero-point Energies -652.815120 Eh
Sum of electronic and thermal Energies -652.798512 Eh
Sum of electronic and thermal Enthalpies -652.797568 Eh
Sum of electronic and thermal Free Energies -652.858644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5479 1.4564 -2.9133 4.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9544 -92.2943 -92.7067 2.7218 -3.1542 0.6695

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