GENERAL INFO

Title: 000211012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
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: -882.886282308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7999 -0.7342 3.2702 3.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4144 -105.4412 -127.2936 8.2785 5.4778 -8.5397

JOB |

Energies

Energy Value Units
SCF Done: -882.886288605 Eh
Zero-point correction 0.372517 Eh
Thermal correction to Energy 0.393738 Eh
Thermal correction to Enthalpy 0.394682 Eh
Thermal correction to Gibbs Free Energy 0.322577 Eh
Sum of electronic and zero-point Energies -882.513771 Eh
Sum of electronic and thermal Energies -882.492551 Eh
Sum of electronic and thermal Enthalpies -882.491606 Eh
Sum of electronic and thermal Free Energies -882.563711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9190 0.5977 3.2306 3.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7361 -105.9980 -125.6435 8.7209 -6.0534 9.2818

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