GENERAL INFO

Title: 000284003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.056769961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9371 -2.8764 0.1491 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4240 -128.0408 -126.8278 6.2863 -8.4610 7.0576

JOB |

Energies

Energy Value Units
SCF Done: -936.056748789 Eh
Zero-point correction 0.278165 Eh
Thermal correction to Energy 0.297069 Eh
Thermal correction to Enthalpy 0.298013 Eh
Thermal correction to Gibbs Free Energy 0.228348 Eh
Sum of electronic and zero-point Energies -935.778584 Eh
Sum of electronic and thermal Energies -935.759680 Eh
Sum of electronic and thermal Enthalpies -935.758736 Eh
Sum of electronic and thermal Free Energies -935.828401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9684 -2.6545 0.9696 5.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5800 -133.5182 -122.1174 -9.4788 -1.6719 -3.5355

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