GENERAL INFO

Title: 000209781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122731
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: -899.389958023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6634 -3.5993 1.9448 6.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8471 -101.6376 -110.2003 -3.6201 -9.0911 11.6765

JOB |

Energies

Energy Value Units
SCF Done: -899.389966196 Eh
Zero-point correction 0.309920 Eh
Thermal correction to Energy 0.329914 Eh
Thermal correction to Enthalpy 0.330858 Eh
Thermal correction to Gibbs Free Energy 0.259376 Eh
Sum of electronic and zero-point Energies -899.080046 Eh
Sum of electronic and thermal Energies -899.060052 Eh
Sum of electronic and thermal Enthalpies -899.059108 Eh
Sum of electronic and thermal Free Energies -899.130590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4847 1.7527 -2.3073 6.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7816 -107.6579 -112.3980 13.1948 13.2853 7.4908

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