GENERAL INFO

Title: 000071217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -729.456730834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5572 -1.4855 -3.8634 4.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3237 -101.6679 -97.7370 -3.2986 1.9743 0.8118

JOB |

Energies

Energy Value Units
SCF Done: -729.456700570 Eh
Zero-point correction 0.325384 Eh
Thermal correction to Energy 0.345335 Eh
Thermal correction to Enthalpy 0.346279 Eh
Thermal correction to Gibbs Free Energy 0.276246 Eh
Sum of electronic and zero-point Energies -729.131316 Eh
Sum of electronic and thermal Energies -729.111366 Eh
Sum of electronic and thermal Enthalpies -729.110422 Eh
Sum of electronic and thermal Free Energies -729.180455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6017 0.1794 4.1077 4.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3037 -101.9124 -98.6934 3.1167 -1.5433 -0.5780

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