GENERAL INFO

Title: 000288076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184424
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: -804.360232208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8279 -0.0250 2.5934 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4611 -104.8833 -108.9499 -9.8395 10.4182 -1.6453

JOB |

Energies

Energy Value Units
SCF Done: -804.360091708 Eh
Zero-point correction 0.319809 Eh
Thermal correction to Energy 0.336702 Eh
Thermal correction to Enthalpy 0.337646 Eh
Thermal correction to Gibbs Free Energy 0.274504 Eh
Sum of electronic and zero-point Energies -804.040283 Eh
Sum of electronic and thermal Energies -804.023390 Eh
Sum of electronic and thermal Enthalpies -804.022446 Eh
Sum of electronic and thermal Free Energies -804.085588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8517 1.6745 1.9703 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0036 -105.5204 -109.5459 -13.5895 -1.4139 -1.8997

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