GENERAL INFO

Title: 000247382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N2O2
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: -888.858814494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0631 1.2436 -1.6844 2.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3954 -127.8537 -128.9698 -2.2602 6.6245 -0.2634

JOB |

Energies

Energy Value Units
SCF Done: -888.858770816 Eh
Zero-point correction 0.482533 Eh
Thermal correction to Energy 0.509183 Eh
Thermal correction to Enthalpy 0.510127 Eh
Thermal correction to Gibbs Free Energy 0.420437 Eh
Sum of electronic and zero-point Energies -888.376238 Eh
Sum of electronic and thermal Energies -888.349588 Eh
Sum of electronic and thermal Enthalpies -888.348644 Eh
Sum of electronic and thermal Free Energies -888.438334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0278 0.8985 -1.9109 2.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6039 -128.0957 -128.6864 -0.7417 7.4703 -0.2185

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