GENERAL INFO

Title: 000189795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 5
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: -1141.68901974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5840 -1.1327 0.0444 4.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3137 -120.2182 -143.4162 1.9467 -3.6971 1.3523

JOB |

Energies

Energy Value Units
SCF Done: -1141.68901181 Eh
Zero-point correction 0.304710 Eh
Thermal correction to Energy 0.326899 Eh
Thermal correction to Enthalpy 0.327844 Eh
Thermal correction to Gibbs Free Energy 0.251011 Eh
Sum of electronic and zero-point Energies -1141.384302 Eh
Sum of electronic and thermal Energies -1141.362112 Eh
Sum of electronic and thermal Enthalpies -1141.361168 Eh
Sum of electronic and thermal Free Energies -1141.438001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6324 -0.8783 0.2624 4.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6076 -120.1310 -143.8345 -1.3717 -0.6915 -0.5589

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