GENERAL INFO

Title: 000213575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4
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: -899.382633128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5516 1.7284 1.0745 6.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3560 -110.3592 -117.1058 -0.3475 -10.3884 -1.3765

JOB |

Energies

Energy Value Units
SCF Done: -899.382641852 Eh
Zero-point correction 0.307952 Eh
Thermal correction to Energy 0.328510 Eh
Thermal correction to Enthalpy 0.329454 Eh
Thermal correction to Gibbs Free Energy 0.256871 Eh
Sum of electronic and zero-point Energies -899.074689 Eh
Sum of electronic and thermal Energies -899.054132 Eh
Sum of electronic and thermal Enthalpies -899.053187 Eh
Sum of electronic and thermal Free Energies -899.125770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5206 4.0402 -0.5111 6.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4629 -107.8317 -115.8963 -8.2980 -7.4187 -2.3015

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