GENERAL INFO

Title: 000037048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23421
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: -804.351924652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7964 4.4849 -0.1279 4.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1593 -98.8462 -107.2917 -7.0285 -9.2873 2.7506

JOB |

Energies

Energy Value Units
SCF Done: -804.351901599 Eh
Zero-point correction 0.316586 Eh
Thermal correction to Energy 0.335971 Eh
Thermal correction to Enthalpy 0.336916 Eh
Thermal correction to Gibbs Free Energy 0.268391 Eh
Sum of electronic and zero-point Energies -804.035315 Eh
Sum of electronic and thermal Energies -804.015930 Eh
Sum of electronic and thermal Enthalpies -804.014986 Eh
Sum of electronic and thermal Free Energies -804.083510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 4.5566 -0.1837 4.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3167 -99.1018 -107.6702 -7.2178 -8.9978 2.5063

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