GENERAL INFO

Title: 000096866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 3
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: -1046.57447177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9022 -4.8717 0.2410 11.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6893 -124.7650 -137.5589 -1.3694 1.6916 0.1210

JOB |

Energies

Energy Value Units
SCF Done: -1046.57446917 Eh
Zero-point correction 0.312531 Eh
Thermal correction to Energy 0.333256 Eh
Thermal correction to Enthalpy 0.334200 Eh
Thermal correction to Gibbs Free Energy 0.260429 Eh
Sum of electronic and zero-point Energies -1046.261938 Eh
Sum of electronic and thermal Energies -1046.241213 Eh
Sum of electronic and thermal Enthalpies -1046.240269 Eh
Sum of electronic and thermal Free Energies -1046.314040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8996 4.8824 -0.1132 11.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4304 -124.4848 -137.5595 -0.9307 -1.7528 -0.7881

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