GENERAL INFO

Title: 000226233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.425962736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3590 2.1635 6.1130 6.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4976 -112.9773 -105.3060 3.5849 -18.5219 -7.6543

JOB |

Energies

Energy Value Units
SCF Done: -804.425938181 Eh
Zero-point correction 0.317961 Eh
Thermal correction to Energy 0.337339 Eh
Thermal correction to Enthalpy 0.338283 Eh
Thermal correction to Gibbs Free Energy 0.265731 Eh
Sum of electronic and zero-point Energies -804.107977 Eh
Sum of electronic and thermal Energies -804.088599 Eh
Sum of electronic and thermal Enthalpies -804.087655 Eh
Sum of electronic and thermal Free Energies -804.160207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5012 2.0535 -6.0944 6.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3637 -112.7376 -106.8216 -4.4311 -17.1702 7.8785

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