GENERAL INFO

Title: 000113007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -677.473384651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 4.9531 0.5521 5.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1495 -107.8780 -98.3940 31.4797 5.2031 -2.0914

JOB |

Energies

Energy Value Units
SCF Done: -677.473385314 Eh
Zero-point correction 0.360206 Eh
Thermal correction to Energy 0.380744 Eh
Thermal correction to Enthalpy 0.381688 Eh
Thermal correction to Gibbs Free Energy 0.305993 Eh
Sum of electronic and zero-point Energies -677.113179 Eh
Sum of electronic and thermal Energies -677.092642 Eh
Sum of electronic and thermal Enthalpies -677.091697 Eh
Sum of electronic and thermal Free Energies -677.167392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4773 -4.9831 0.2745 5.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4078 -109.5371 -98.1420 32.3481 -3.3677 1.3219

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