GENERAL INFO

Title: 000279896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.793433203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5170 -2.0725 -4.3891 4.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2363 -109.9224 -127.6915 1.9014 -3.4638 -9.3222

JOB |

Energies

Energy Value Units
SCF Done: -844.793385693 Eh
Zero-point correction 0.366221 Eh
Thermal correction to Energy 0.386831 Eh
Thermal correction to Enthalpy 0.387776 Eh
Thermal correction to Gibbs Free Energy 0.316783 Eh
Sum of electronic and zero-point Energies -844.427165 Eh
Sum of electronic and thermal Energies -844.406554 Eh
Sum of electronic and thermal Enthalpies -844.405610 Eh
Sum of electronic and thermal Free Energies -844.476603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4586 -1.7363 -4.5389 4.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0309 -108.6487 -128.9568 1.7628 -4.2057 -7.6903

Report data Creative Commons License
This HTML file Creative Commons License