GENERAL INFO

Title: 000269458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163609
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: -804.358017686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9074 5.7897 0.1092 6.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2533 -103.4696 -111.0160 -5.0687 0.7094 0.3367

JOB |

Energies

Energy Value Units
SCF Done: -804.357963277 Eh
Zero-point correction 0.315411 Eh
Thermal correction to Energy 0.334221 Eh
Thermal correction to Enthalpy 0.335165 Eh
Thermal correction to Gibbs Free Energy 0.266076 Eh
Sum of electronic and zero-point Energies -804.042553 Eh
Sum of electronic and thermal Energies -804.023743 Eh
Sum of electronic and thermal Enthalpies -804.022799 Eh
Sum of electronic and thermal Free Energies -804.091887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2020 5.6332 0.0006 6.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4628 -104.3058 -111.0416 5.1385 -0.0242 0.0160

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