GENERAL INFO

Title: 000225627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134465
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: -936.076705583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4373 -4.5821 1.9366 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9071 -105.1888 -126.3958 13.5028 -0.8682 5.9356

JOB |

Energies

Energy Value Units
SCF Done: -936.076660720 Eh
Zero-point correction 0.278303 Eh
Thermal correction to Energy 0.295611 Eh
Thermal correction to Enthalpy 0.296555 Eh
Thermal correction to Gibbs Free Energy 0.231749 Eh
Sum of electronic and zero-point Energies -935.798358 Eh
Sum of electronic and thermal Energies -935.781050 Eh
Sum of electronic and thermal Enthalpies -935.780106 Eh
Sum of electronic and thermal Free Energies -935.844911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6378 -3.8807 2.1896 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4622 -110.9628 -127.2205 10.3925 0.2309 4.9879

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