GENERAL INFO

Title: 000224120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131216
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: -936.055090267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4785 2.0086 -0.0018 4.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6604 -125.0990 -125.5381 15.2809 0.0069 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -936.055099874 Eh
Zero-point correction 0.279599 Eh
Thermal correction to Energy 0.298172 Eh
Thermal correction to Enthalpy 0.299117 Eh
Thermal correction to Gibbs Free Energy 0.231046 Eh
Sum of electronic and zero-point Energies -935.775501 Eh
Sum of electronic and thermal Energies -935.756927 Eh
Sum of electronic and thermal Enthalpies -935.755983 Eh
Sum of electronic and thermal Free Energies -935.824054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4530 -2.0522 0.0007 4.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1400 -125.3459 -125.5383 -15.1237 -0.0033 0.0006

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