GENERAL INFO

Title: 000251699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO5
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: -1125.54335388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6982 2.8268 -0.4792 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1499 -137.7180 -136.2156 -6.4680 0.5628 3.5739

JOB |

Energies

Energy Value Units
SCF Done: -1125.54342356 Eh
Zero-point correction 0.312879 Eh
Thermal correction to Energy 0.335764 Eh
Thermal correction to Enthalpy 0.336708 Eh
Thermal correction to Gibbs Free Energy 0.259000 Eh
Sum of electronic and zero-point Energies -1125.230545 Eh
Sum of electronic and thermal Energies -1125.207660 Eh
Sum of electronic and thermal Enthalpies -1125.206716 Eh
Sum of electronic and thermal Free Energies -1125.284423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6191 -2.7694 -0.8091 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6681 -137.6406 -136.1421 -5.8379 -5.1262 -2.8588

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