GENERAL INFO

Title: 000255687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.64837715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0903 -0.1833 -1.8812 2.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5034 -115.6603 -130.7771 -1.4351 4.7187 -2.3234

JOB |

Energies

Energy Value Units
SCF Done: -1067.64832190 Eh
Zero-point correction 0.322242 Eh
Thermal correction to Energy 0.343944 Eh
Thermal correction to Enthalpy 0.344888 Eh
Thermal correction to Gibbs Free Energy 0.267077 Eh
Sum of electronic and zero-point Energies -1067.326080 Eh
Sum of electronic and thermal Energies -1067.304378 Eh
Sum of electronic and thermal Enthalpies -1067.303433 Eh
Sum of electronic and thermal Free Energies -1067.381245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2909 -0.0860 1.6382 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6694 -115.6848 -131.8180 -0.7894 -4.1929 -3.0881

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