GENERAL INFO

Title: 000014216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.700059420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0983 -0.4858 -3.6302 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3702 -64.3595 -73.1201 -2.2425 -4.6380 3.3757

JOB |

Energies

Energy Value Units
SCF Done: -483.700028623 Eh
Zero-point correction 0.267534 Eh
Thermal correction to Energy 0.282170 Eh
Thermal correction to Enthalpy 0.283115 Eh
Thermal correction to Gibbs Free Energy 0.224843 Eh
Sum of electronic and zero-point Energies -483.432494 Eh
Sum of electronic and thermal Energies -483.417858 Eh
Sum of electronic and thermal Enthalpies -483.416914 Eh
Sum of electronic and thermal Free Energies -483.475186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 0.4219 -3.6389 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1824 -64.6291 -73.1902 -2.3481 4.8122 -3.2984

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