GENERAL INFO

Title: 000191637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O2
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: -842.459209640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 -0.9057 -0.1763 1.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7664 -103.8053 -114.1604 13.3551 -4.5235 -3.6688

JOB |

Energies

Energy Value Units
SCF Done: -842.459146693 Eh
Zero-point correction 0.322762 Eh
Thermal correction to Energy 0.341622 Eh
Thermal correction to Enthalpy 0.342566 Eh
Thermal correction to Gibbs Free Energy 0.275329 Eh
Sum of electronic and zero-point Energies -842.136385 Eh
Sum of electronic and thermal Energies -842.117524 Eh
Sum of electronic and thermal Enthalpies -842.116580 Eh
Sum of electronic and thermal Free Energies -842.183818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4038 -0.7254 -0.1026 1.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3625 -107.9328 -113.5361 12.9461 -5.7712 -3.6506

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