GENERAL INFO

Title: 000290179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O5
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: -1142.74465623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1567 3.1717 -1.1420 5.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2004 -117.8479 -144.6220 -12.5363 -6.7164 0.2882

JOB |

Energies

Energy Value Units
SCF Done: -1142.74465256 Eh
Zero-point correction 0.323133 Eh
Thermal correction to Energy 0.346936 Eh
Thermal correction to Enthalpy 0.347880 Eh
Thermal correction to Gibbs Free Energy 0.267101 Eh
Sum of electronic and zero-point Energies -1142.421519 Eh
Sum of electronic and thermal Energies -1142.397716 Eh
Sum of electronic and thermal Enthalpies -1142.396772 Eh
Sum of electronic and thermal Free Energies -1142.477552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4023 2.9201 0.8567 5.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1403 -116.4142 -145.1658 11.0933 -6.7154 -1.3708

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