GENERAL INFO

Title: 000147307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78138
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: -766.327242644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3185 -4.9764 0.2363 4.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4001 -99.0370 -107.1147 -12.6905 -4.1034 1.2052

JOB |

Energies

Energy Value Units
SCF Done: -766.327228099 Eh
Zero-point correction 0.311208 Eh
Thermal correction to Energy 0.329758 Eh
Thermal correction to Enthalpy 0.330702 Eh
Thermal correction to Gibbs Free Energy 0.261928 Eh
Sum of electronic and zero-point Energies -766.016020 Eh
Sum of electronic and thermal Energies -765.997470 Eh
Sum of electronic and thermal Enthalpies -765.996526 Eh
Sum of electronic and thermal Free Energies -766.065300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3503 4.9800 -0.0418 4.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6612 -98.9092 -107.0080 -13.5561 4.7187 -1.5066

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