GENERAL INFO

Title: 000047870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30891
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: -900.595027927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8802 -5.9172 2.7551 8.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1690 -118.3791 -121.0406 18.2807 -8.6577 -5.2707

JOB |

Energies

Energy Value Units
SCF Done: -900.594966337 Eh
Zero-point correction 0.335014 Eh
Thermal correction to Energy 0.353363 Eh
Thermal correction to Enthalpy 0.354307 Eh
Thermal correction to Gibbs Free Energy 0.285479 Eh
Sum of electronic and zero-point Energies -900.259952 Eh
Sum of electronic and thermal Energies -900.241603 Eh
Sum of electronic and thermal Enthalpies -900.240659 Eh
Sum of electronic and thermal Free Energies -900.309487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7353 -5.3705 -3.8920 8.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1506 -121.9774 -119.3722 -16.6197 -13.0223 4.4740

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