GENERAL INFO

Title: 000116299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93597
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: -974.476356980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8650 -0.0231 1.5767 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1688 -104.0506 -133.2967 -3.5915 4.3171 -0.8294

JOB |

Energies

Energy Value Units
SCF Done: -974.476320679 Eh
Zero-point correction 0.313394 Eh
Thermal correction to Energy 0.334154 Eh
Thermal correction to Enthalpy 0.335098 Eh
Thermal correction to Gibbs Free Energy 0.263136 Eh
Sum of electronic and zero-point Energies -974.162926 Eh
Sum of electronic and thermal Energies -974.142166 Eh
Sum of electronic and thermal Enthalpies -974.141222 Eh
Sum of electronic and thermal Free Energies -974.213185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 0.9576 -1.2913 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4831 -112.5700 -125.4753 0.9405 5.9981 12.6843

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