GENERAL INFO

Title: 000110618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88952
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: -524.099184061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 0.7903 -1.0286 1.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7351 -78.7551 -76.7532 -11.8946 -7.6045 -1.8963

JOB |

Energies

Energy Value Units
SCF Done: -524.099176147 Eh
Zero-point correction 0.318054 Eh
Thermal correction to Energy 0.334730 Eh
Thermal correction to Enthalpy 0.335674 Eh
Thermal correction to Gibbs Free Energy 0.271726 Eh
Sum of electronic and zero-point Energies -523.781122 Eh
Sum of electronic and thermal Energies -523.764446 Eh
Sum of electronic and thermal Enthalpies -523.763502 Eh
Sum of electronic and thermal Free Energies -523.827450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2877 0.8208 1.0038 1.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5896 -78.7159 -76.9723 11.6317 -7.9037 2.0157

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