GENERAL INFO

Title: 000057936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -637.086446713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 0.4099 -2.3055 2.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7224 -93.2815 -92.5425 1.0882 0.0049 0.3119

JOB |

Energies

Energy Value Units
SCF Done: -637.086359562 Eh
Zero-point correction 0.312736 Eh
Thermal correction to Energy 0.329867 Eh
Thermal correction to Enthalpy 0.330811 Eh
Thermal correction to Gibbs Free Energy 0.266453 Eh
Sum of electronic and zero-point Energies -636.773624 Eh
Sum of electronic and thermal Energies -636.756493 Eh
Sum of electronic and thermal Enthalpies -636.755549 Eh
Sum of electronic and thermal Free Energies -636.819906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0512 2.2857 0.5253 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7133 -92.8323 -93.0028 -1.0594 0.4042 0.4649

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