GENERAL INFO

Title: 000037223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23302
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: -937.416752079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2733 1.3918 -0.0013 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2865 -110.0046 -118.2882 5.1565 0.0046 0.0217

JOB |

Energies

Energy Value Units
SCF Done: -937.416732471 Eh
Zero-point correction 0.312989 Eh
Thermal correction to Energy 0.332355 Eh
Thermal correction to Enthalpy 0.333299 Eh
Thermal correction to Gibbs Free Energy 0.264197 Eh
Sum of electronic and zero-point Energies -937.103744 Eh
Sum of electronic and thermal Energies -937.084378 Eh
Sum of electronic and thermal Enthalpies -937.083433 Eh
Sum of electronic and thermal Free Energies -937.152535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3025 -1.3643 0.0007 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6505 -110.3534 -118.2883 -5.2089 -0.0020 0.0250

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