GENERAL INFO

Title: 000213058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.20485905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 1.5029 0.0000 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7710 -129.5813 -160.4614 -0.0976 -13.7007 -0.1047

JOB |

Energies

Energy Value Units
SCF Done: -1146.20494457 Eh
Zero-point correction 0.377003 Eh
Thermal correction to Energy 0.401697 Eh
Thermal correction to Enthalpy 0.402641 Eh
Thermal correction to Gibbs Free Energy 0.319155 Eh
Sum of electronic and zero-point Energies -1145.827942 Eh
Sum of electronic and thermal Energies -1145.803248 Eh
Sum of electronic and thermal Enthalpies -1145.802304 Eh
Sum of electronic and thermal Free Energies -1145.885790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -1.5026 0.0142 1.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4470 -129.6214 -157.7812 0.1536 17.4828 -0.0590

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