GENERAL INFO

Title: 000033376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 4
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: -899.318761412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0239 -1.5800 -0.8410 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3684 -112.5250 -116.6813 -22.1245 5.8257 2.6851

JOB |

Energies

Energy Value Units
SCF Done: -899.318758046 Eh
Zero-point correction 0.306350 Eh
Thermal correction to Energy 0.327548 Eh
Thermal correction to Enthalpy 0.328492 Eh
Thermal correction to Gibbs Free Energy 0.253492 Eh
Sum of electronic and zero-point Energies -899.012408 Eh
Sum of electronic and thermal Energies -898.991210 Eh
Sum of electronic and thermal Enthalpies -898.990266 Eh
Sum of electronic and thermal Free Energies -899.065266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0759 1.4836 0.7626 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0066 -111.8342 -117.0157 22.5258 -4.8892 3.0370

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