GENERAL INFO

Title: 000155009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -937.438470065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1242 -4.8266 -2.0088 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9502 -124.1384 -114.9492 8.9055 15.5697 1.0654

JOB |

Energies

Energy Value Units
SCF Done: -937.438430907 Eh
Zero-point correction 0.314321 Eh
Thermal correction to Energy 0.334834 Eh
Thermal correction to Enthalpy 0.335779 Eh
Thermal correction to Gibbs Free Energy 0.263626 Eh
Sum of electronic and zero-point Energies -937.124110 Eh
Sum of electronic and thermal Energies -937.103597 Eh
Sum of electronic and thermal Enthalpies -937.102652 Eh
Sum of electronic and thermal Free Energies -937.174805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1216 4.6695 -2.3558 6.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8486 -125.4992 -112.0673 6.5294 -16.5007 0.2666

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