GENERAL INFO

Title: 000281632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4
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: -937.450856291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8674 -2.5513 2.7485 4.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5098 -113.4497 -120.1832 7.2828 0.7850 5.2723

JOB |

Energies

Energy Value Units
SCF Done: -937.450839772 Eh
Zero-point correction 0.315845 Eh
Thermal correction to Energy 0.336379 Eh
Thermal correction to Enthalpy 0.337323 Eh
Thermal correction to Gibbs Free Energy 0.262966 Eh
Sum of electronic and zero-point Energies -937.134994 Eh
Sum of electronic and thermal Energies -937.114461 Eh
Sum of electronic and thermal Enthalpies -937.113517 Eh
Sum of electronic and thermal Free Energies -937.187873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1200 -3.2130 2.7328 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7530 -116.2095 -119.1917 5.0605 2.4711 4.8892

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