GENERAL INFO

Title: 000276560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174673
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: -1011.16010429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3792 0.7274 1.4772 3.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2033 -129.6088 -128.4239 4.2745 19.0027 0.9559

JOB |

Energies

Energy Value Units
SCF Done: -1011.16002500 Eh
Zero-point correction 0.282333 Eh
Thermal correction to Energy 0.302156 Eh
Thermal correction to Enthalpy 0.303100 Eh
Thermal correction to Gibbs Free Energy 0.232519 Eh
Sum of electronic and zero-point Energies -1010.877692 Eh
Sum of electronic and thermal Energies -1010.857869 Eh
Sum of electronic and thermal Enthalpies -1010.856925 Eh
Sum of electronic and thermal Free Energies -1010.927506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3607 0.3802 -1.6419 3.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1992 -129.9092 -127.4641 -0.3831 19.9209 -0.4839

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