GENERAL INFO

Title: 000287717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO5
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: -1163.60453803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8874 1.1219 4.4014 4.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5675 -134.7197 -145.9071 0.4616 -1.0675 3.3098

JOB |

Energies

Energy Value Units
SCF Done: -1163.60451948 Eh
Zero-point correction 0.320173 Eh
Thermal correction to Energy 0.342142 Eh
Thermal correction to Enthalpy 0.343086 Eh
Thermal correction to Gibbs Free Energy 0.265860 Eh
Sum of electronic and zero-point Energies -1163.284346 Eh
Sum of electronic and thermal Energies -1163.262378 Eh
Sum of electronic and thermal Enthalpies -1163.261434 Eh
Sum of electronic and thermal Free Energies -1163.338660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4606 -2.8962 3.5805 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8318 -133.7696 -146.8073 -2.9550 2.3034 1.8372

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