GENERAL INFO

Title: 000095260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -900.540599954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 1.7740 -4.4055 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9248 -114.2314 -114.5530 -8.2464 6.1306 3.0154

JOB |

Energies

Energy Value Units
SCF Done: -900.540529874 Eh
Zero-point correction 0.328946 Eh
Thermal correction to Energy 0.350895 Eh
Thermal correction to Enthalpy 0.351839 Eh
Thermal correction to Gibbs Free Energy 0.277456 Eh
Sum of electronic and zero-point Energies -900.211584 Eh
Sum of electronic and thermal Energies -900.189635 Eh
Sum of electronic and thermal Enthalpies -900.188691 Eh
Sum of electronic and thermal Free Energies -900.263073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2900 2.8903 3.8204 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8026 -116.7167 -114.1999 7.8678 3.9453 -3.3022

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