GENERAL INFO

Title: 000200921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -601.453209472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 0.2627 -3.6973 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6285 -86.3616 -98.0190 3.8214 -1.5683 2.9773

JOB |

Energies

Energy Value Units
SCF Done: -601.453176520 Eh
Zero-point correction 0.351420 Eh
Thermal correction to Energy 0.370048 Eh
Thermal correction to Enthalpy 0.370992 Eh
Thermal correction to Gibbs Free Energy 0.301785 Eh
Sum of electronic and zero-point Energies -601.101757 Eh
Sum of electronic and thermal Energies -601.083129 Eh
Sum of electronic and thermal Enthalpies -601.082185 Eh
Sum of electronic and thermal Free Energies -601.151391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6942 0.1520 -3.7068 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6537 -86.1978 -98.3899 3.7771 -1.7453 2.7096

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