GENERAL INFO

Title: 000288785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4
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: -1088.39463747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2192 -1.0760 0.6847 8.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2095 -138.2224 -140.8615 -1.8265 -2.9606 4.6468

JOB |

Energies

Energy Value Units
SCF Done: -1088.39461221 Eh
Zero-point correction 0.316475 Eh
Thermal correction to Energy 0.337128 Eh
Thermal correction to Enthalpy 0.338073 Eh
Thermal correction to Gibbs Free Energy 0.266674 Eh
Sum of electronic and zero-point Energies -1088.078138 Eh
Sum of electronic and thermal Energies -1088.057484 Eh
Sum of electronic and thermal Enthalpies -1088.056540 Eh
Sum of electronic and thermal Free Energies -1088.127938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1458 -1.6788 0.0266 8.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0895 -141.8244 -137.5045 -1.6512 -3.4798 4.2273

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