GENERAL INFO

Title: 000050451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
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: -828.801786179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3075 -0.2078 -1.4926 1.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1766 -113.4604 -114.3399 3.8148 -5.9173 3.8681

JOB |

Energies

Energy Value Units
SCF Done: -828.801736658 Eh
Zero-point correction 0.378720 Eh
Thermal correction to Energy 0.399529 Eh
Thermal correction to Enthalpy 0.400473 Eh
Thermal correction to Gibbs Free Energy 0.325040 Eh
Sum of electronic and zero-point Energies -828.423017 Eh
Sum of electronic and thermal Energies -828.402207 Eh
Sum of electronic and thermal Enthalpies -828.401263 Eh
Sum of electronic and thermal Free Energies -828.476697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3481 -0.4260 1.4076 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5426 -112.4317 -114.5199 -3.0111 -6.6538 -3.1106

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