GENERAL INFO

Title: 000271259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO5
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: -1125.57434130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0357 -9.4689 0.6661 11.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5990 -141.3521 -137.8792 -6.5222 -2.8120 -7.0797

JOB |

Energies

Energy Value Units
SCF Done: -1125.57437136 Eh
Zero-point correction 0.314058 Eh
Thermal correction to Energy 0.336660 Eh
Thermal correction to Enthalpy 0.337604 Eh
Thermal correction to Gibbs Free Energy 0.257931 Eh
Sum of electronic and zero-point Energies -1125.260313 Eh
Sum of electronic and thermal Energies -1125.237711 Eh
Sum of electronic and thermal Enthalpies -1125.236767 Eh
Sum of electronic and thermal Free Energies -1125.316440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8448 9.3629 2.1652 11.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5331 -138.0405 -142.7236 5.1725 5.2150 -8.1737

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