GENERAL INFO

Title: 000293619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192335
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: -1163.54154657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1134 4.8060 -0.1589 7.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3163 -155.9673 -137.3017 8.2607 -11.1388 1.9487

JOB |

Energies

Energy Value Units
SCF Done: -1163.54155338 Eh
Zero-point correction 0.317841 Eh
Thermal correction to Energy 0.341519 Eh
Thermal correction to Enthalpy 0.342463 Eh
Thermal correction to Gibbs Free Energy 0.260611 Eh
Sum of electronic and zero-point Energies -1163.223712 Eh
Sum of electronic and thermal Energies -1163.200034 Eh
Sum of electronic and thermal Enthalpies -1163.199090 Eh
Sum of electronic and thermal Free Energies -1163.280943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7846 -5.0687 0.8205 7.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2881 -157.9801 -138.6578 9.5663 8.2581 1.5981

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