GENERAL INFO

Title: 000247843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3
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: -899.111366671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3082 5.8719 -0.2554 6.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1621 -126.3795 -121.4056 11.4391 -0.3444 0.6731

JOB |

Energies

Energy Value Units
SCF Done: -899.111352318 Eh
Zero-point correction 0.292946 Eh
Thermal correction to Energy 0.312513 Eh
Thermal correction to Enthalpy 0.313458 Eh
Thermal correction to Gibbs Free Energy 0.239970 Eh
Sum of electronic and zero-point Energies -898.818407 Eh
Sum of electronic and thermal Energies -898.798839 Eh
Sum of electronic and thermal Enthalpies -898.797895 Eh
Sum of electronic and thermal Free Energies -898.871382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2210 5.8962 -0.0221 6.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1701 -127.4382 -121.3570 -9.2723 0.0581 -0.0987

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