GENERAL INFO

Title: 000183845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.344421022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4333 2.5529 0.9077 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4911 -110.8907 -103.3131 -17.2515 0.1490 2.7775

JOB |

Energies

Energy Value Units
SCF Done: -766.344379251 Eh
Zero-point correction 0.311067 Eh
Thermal correction to Energy 0.330299 Eh
Thermal correction to Enthalpy 0.331243 Eh
Thermal correction to Gibbs Free Energy 0.261539 Eh
Sum of electronic and zero-point Energies -766.033312 Eh
Sum of electronic and thermal Energies -766.014080 Eh
Sum of electronic and thermal Enthalpies -766.013136 Eh
Sum of electronic and thermal Free Energies -766.082840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4906 2.6131 0.5852 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7170 -111.0174 -104.1188 -16.3057 2.1094 3.7639

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