GENERAL INFO

Title: 000164048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -754.824748723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2750 3.7597 -2.7694 5.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3831 -119.7087 -112.3548 13.9822 -5.0110 7.1114

JOB |

Energies

Energy Value Units
SCF Done: -754.824737950 Eh
Zero-point correction 0.396587 Eh
Thermal correction to Energy 0.417517 Eh
Thermal correction to Enthalpy 0.418461 Eh
Thermal correction to Gibbs Free Energy 0.343468 Eh
Sum of electronic and zero-point Energies -754.428151 Eh
Sum of electronic and thermal Energies -754.407221 Eh
Sum of electronic and thermal Enthalpies -754.406277 Eh
Sum of electronic and thermal Free Energies -754.481270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2102 3.8640 1.3174 5.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0898 -116.8602 -109.1026 -15.6572 -0.9410 -2.6014

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