GENERAL INFO

Title: 000145308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -599.025338049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2246 0.8939 0.1350 4.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5997 -86.2114 -83.0523 -4.3854 0.1912 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -599.025291219 Eh
Zero-point correction 0.309991 Eh
Thermal correction to Energy 0.324049 Eh
Thermal correction to Enthalpy 0.324993 Eh
Thermal correction to Gibbs Free Energy 0.270561 Eh
Sum of electronic and zero-point Energies -598.715301 Eh
Sum of electronic and thermal Energies -598.701242 Eh
Sum of electronic and thermal Enthalpies -598.700298 Eh
Sum of electronic and thermal Free Energies -598.754730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1674 1.1372 0.0930 4.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6948 -86.8723 -83.0573 -5.5741 0.3729 0.0928

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