GENERAL INFO

Title: 000058063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35578
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: -804.387134807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7493 1.4617 0.4423 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2023 -101.6751 -108.0656 1.4756 3.7968 -3.2788

JOB |

Energies

Energy Value Units
SCF Done: -804.387131915 Eh
Zero-point correction 0.320858 Eh
Thermal correction to Energy 0.338718 Eh
Thermal correction to Enthalpy 0.339663 Eh
Thermal correction to Gibbs Free Energy 0.270076 Eh
Sum of electronic and zero-point Energies -804.066274 Eh
Sum of electronic and thermal Energies -804.048413 Eh
Sum of electronic and thermal Enthalpies -804.047469 Eh
Sum of electronic and thermal Free Energies -804.117056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7592 -1.1987 -0.9387 1.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7271 -100.6019 -109.1911 -0.1754 -4.6850 -0.2944

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