GENERAL INFO

Title: 000057188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 3
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: -879.542850315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4481 -2.6883 -1.0804 3.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6652 -111.4956 -116.2064 1.8971 -3.0898 3.7990

JOB |

Energies

Energy Value Units
SCF Done: -879.542853769 Eh
Zero-point correction 0.320772 Eh
Thermal correction to Energy 0.341327 Eh
Thermal correction to Enthalpy 0.342271 Eh
Thermal correction to Gibbs Free Energy 0.271034 Eh
Sum of electronic and zero-point Energies -879.222082 Eh
Sum of electronic and thermal Energies -879.201527 Eh
Sum of electronic and thermal Enthalpies -879.200582 Eh
Sum of electronic and thermal Free Energies -879.271820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 -1.2034 -2.1628 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9792 -116.5764 -112.3004 -1.8796 -3.1376 3.7116

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