GENERAL INFO

Title: 000007630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4242
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: -483.666791937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8055 0.5262 0.4983 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8865 -65.2719 -72.2249 -3.6369 -5.7060 1.0777

JOB |

Energies

Energy Value Units
SCF Done: -483.666872047 Eh
Zero-point correction 0.270705 Eh
Thermal correction to Energy 0.283152 Eh
Thermal correction to Enthalpy 0.284096 Eh
Thermal correction to Gibbs Free Energy 0.231957 Eh
Sum of electronic and zero-point Energies -483.396167 Eh
Sum of electronic and thermal Energies -483.383721 Eh
Sum of electronic and thermal Enthalpies -483.382776 Eh
Sum of electronic and thermal Free Energies -483.434915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8160 0.6433 0.2696 1.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8732 -65.2713 -72.0231 -5.1907 -4.0225 -1.3975

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