GENERAL INFO

Title: 000033369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21890
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: -899.327216725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0543 2.3253 0.3186 5.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8116 -95.9171 -117.0812 19.4394 0.0349 -0.1409

JOB |

Energies

Energy Value Units
SCF Done: -899.327200040 Eh
Zero-point correction 0.306686 Eh
Thermal correction to Energy 0.327635 Eh
Thermal correction to Enthalpy 0.328579 Eh
Thermal correction to Gibbs Free Energy 0.254824 Eh
Sum of electronic and zero-point Energies -899.020514 Eh
Sum of electronic and thermal Energies -898.999565 Eh
Sum of electronic and thermal Enthalpies -898.998621 Eh
Sum of electronic and thermal Free Energies -899.072376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9282 2.6011 0.0605 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3891 -98.8328 -117.1384 22.0401 0.0699 0.1350

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