GENERAL INFO

Title: 000032162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 5
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: -974.507414396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1462 -1.4184 -1.0839 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5760 -110.2231 -118.7081 4.6929 -11.5445 -3.2404

JOB |

Energies

Energy Value Units
SCF Done: -974.507425574 Eh
Zero-point correction 0.315092 Eh
Thermal correction to Energy 0.334679 Eh
Thermal correction to Enthalpy 0.335623 Eh
Thermal correction to Gibbs Free Energy 0.264473 Eh
Sum of electronic and zero-point Energies -974.192334 Eh
Sum of electronic and thermal Energies -974.172747 Eh
Sum of electronic and thermal Enthalpies -974.171803 Eh
Sum of electronic and thermal Free Energies -974.242953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1183 1.4142 1.1180 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3362 -110.2055 -119.5165 -4.5999 12.0841 -3.2996

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