GENERAL INFO

Title: 000218201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO5
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: -1012.59743298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0217 -3.6473 -0.8583 3.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3633 -112.8866 -128.7081 -10.5099 -6.2280 -0.5925

JOB |

Energies

Energy Value Units
SCF Done: -1012.59739463 Eh
Zero-point correction 0.316693 Eh
Thermal correction to Energy 0.338522 Eh
Thermal correction to Enthalpy 0.339466 Eh
Thermal correction to Gibbs Free Energy 0.264525 Eh
Sum of electronic and zero-point Energies -1012.280702 Eh
Sum of electronic and thermal Energies -1012.258872 Eh
Sum of electronic and thermal Enthalpies -1012.257928 Eh
Sum of electronic and thermal Free Energies -1012.332869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8119 -3.7756 0.4099 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8294 -113.8830 -126.5571 -12.2883 -2.6368 -5.4018

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