GENERAL INFO

Title: 000112576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 2
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: -804.318070030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1862 0.9980 -0.1737 8.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7613 -101.1211 -109.0732 6.5117 0.8948 0.4908

JOB |

Energies

Energy Value Units
SCF Done: -804.318072761 Eh
Zero-point correction 0.317888 Eh
Thermal correction to Energy 0.335771 Eh
Thermal correction to Enthalpy 0.336715 Eh
Thermal correction to Gibbs Free Energy 0.272809 Eh
Sum of electronic and zero-point Energies -804.000185 Eh
Sum of electronic and thermal Energies -803.982302 Eh
Sum of electronic and thermal Enthalpies -803.981358 Eh
Sum of electronic and thermal Free Energies -804.045264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1926 0.9307 0.2392 8.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5658 -100.9224 -109.0577 -5.9554 0.7217 -0.5497

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