GENERAL INFO

Title: 000274189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO4
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: -1011.19196408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6759 -4.0716 1.5217 8.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6503 -124.0467 -132.5277 -6.9471 -3.4552 7.8794

JOB |

Energies

Energy Value Units
SCF Done: -1011.19194633 Eh
Zero-point correction 0.283283 Eh
Thermal correction to Energy 0.302968 Eh
Thermal correction to Enthalpy 0.303912 Eh
Thermal correction to Gibbs Free Energy 0.229885 Eh
Sum of electronic and zero-point Energies -1010.908664 Eh
Sum of electronic and thermal Energies -1010.888978 Eh
Sum of electronic and thermal Enthalpies -1010.888034 Eh
Sum of electronic and thermal Free Energies -1010.962061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5888 -4.2121 1.5742 8.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6086 -123.3782 -131.5690 -5.0271 -5.1734 7.4983

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