GENERAL INFO

Title: 000060162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -692.355183117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0292 1.1178 -0.9009 1.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1690 -90.2894 -94.6050 -17.3461 2.4594 3.3171

JOB |

Energies

Energy Value Units
SCF Done: -692.355244880 Eh
Zero-point correction 0.328924 Eh
Thermal correction to Energy 0.347184 Eh
Thermal correction to Enthalpy 0.348128 Eh
Thermal correction to Gibbs Free Energy 0.281867 Eh
Sum of electronic and zero-point Energies -692.026321 Eh
Sum of electronic and thermal Energies -692.008061 Eh
Sum of electronic and thermal Enthalpies -692.007117 Eh
Sum of electronic and thermal Free Energies -692.073378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4469 1.6891 0.2650 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7204 -106.0578 -93.5516 9.7492 -0.4287 1.6860

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