GENERAL INFO

Title: 000128192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -938.611892196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3807 -3.2478 -0.7126 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3076 -127.2434 -122.2567 -2.7795 -10.7649 1.2747

JOB |

Energies

Energy Value Units
SCF Done: -938.611918775 Eh
Zero-point correction 0.332793 Eh
Thermal correction to Energy 0.355062 Eh
Thermal correction to Enthalpy 0.356006 Eh
Thermal correction to Gibbs Free Energy 0.279973 Eh
Sum of electronic and zero-point Energies -938.279126 Eh
Sum of electronic and thermal Energies -938.256857 Eh
Sum of electronic and thermal Enthalpies -938.255913 Eh
Sum of electronic and thermal Free Energies -938.331946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2406 -3.3405 -0.5153 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4115 -127.0754 -122.8451 -4.8215 -9.6493 2.1274

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