GENERAL INFO

Title: 000093158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -524.098967728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7792 0.7875 0.4631 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2786 -77.5827 -75.4224 4.1885 7.2147 3.1154

JOB |

Energies

Energy Value Units
SCF Done: -524.098956441 Eh
Zero-point correction 0.318183 Eh
Thermal correction to Energy 0.334712 Eh
Thermal correction to Enthalpy 0.335657 Eh
Thermal correction to Gibbs Free Energy 0.272115 Eh
Sum of electronic and zero-point Energies -523.780773 Eh
Sum of electronic and thermal Energies -523.764244 Eh
Sum of electronic and thermal Enthalpies -523.763300 Eh
Sum of electronic and thermal Free Energies -523.826841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7772 0.8098 0.4312 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2396 -77.3181 -75.7261 4.5425 7.0639 3.1823

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