GENERAL INFO

Title: 000105736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -806.747530141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9400 -0.5248 -0.2561 1.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7526 -91.1254 -113.4644 -4.8460 -2.5945 4.8386

JOB |

Energies

Energy Value Units
SCF Done: -806.747537784 Eh
Zero-point correction 0.360608 Eh
Thermal correction to Energy 0.382028 Eh
Thermal correction to Enthalpy 0.382972 Eh
Thermal correction to Gibbs Free Energy 0.310371 Eh
Sum of electronic and zero-point Energies -806.386929 Eh
Sum of electronic and thermal Energies -806.365510 Eh
Sum of electronic and thermal Enthalpies -806.364566 Eh
Sum of electronic and thermal Free Energies -806.437166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8690 -0.6654 0.1701 1.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3188 -91.4413 -114.4283 6.1518 -1.3666 -0.4833

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