GENERAL INFO

Title: 000221317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO5
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: -1086.24953595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7790 -0.3692 -2.8187 3.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8510 -148.6133 -128.1588 9.1406 -2.3722 1.5610

JOB |

Energies

Energy Value Units
SCF Done: -1086.24950428 Eh
Zero-point correction 0.285833 Eh
Thermal correction to Energy 0.306684 Eh
Thermal correction to Enthalpy 0.307628 Eh
Thermal correction to Gibbs Free Energy 0.232175 Eh
Sum of electronic and zero-point Energies -1085.963671 Eh
Sum of electronic and thermal Energies -1085.942821 Eh
Sum of electronic and thermal Enthalpies -1085.941876 Eh
Sum of electronic and thermal Free Energies -1086.017329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7966 -0.1611 2.8268 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4524 -148.9030 -128.6436 -8.4345 1.1049 -1.9289

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