GENERAL INFO

Title: 000287726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O5
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: -1218.94260772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2846 -4.5645 3.4767 7.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9227 -163.5843 -151.7289 3.5909 -1.9592 6.9143

JOB |

Energies

Energy Value Units
SCF Done: -1218.94263055 Eh
Zero-point correction 0.339693 Eh
Thermal correction to Energy 0.362204 Eh
Thermal correction to Enthalpy 0.363148 Eh
Thermal correction to Gibbs Free Energy 0.285807 Eh
Sum of electronic and zero-point Energies -1218.602937 Eh
Sum of electronic and thermal Energies -1218.580427 Eh
Sum of electronic and thermal Enthalpies -1218.579483 Eh
Sum of electronic and thermal Free Energies -1218.656823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2046 5.5024 -1.8677 7.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7627 -167.6885 -147.9681 -4.2808 2.9439 0.3739

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