GENERAL INFO

Title: 000285639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.30356727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4020 -1.8518 0.0651 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5598 -156.0798 -114.4119 5.5669 14.1648 -10.2961

JOB |

Energies

Energy Value Units
SCF Done: -1012.30359220 Eh
Zero-point correction 0.304298 Eh
Thermal correction to Energy 0.324020 Eh
Thermal correction to Enthalpy 0.324964 Eh
Thermal correction to Gibbs Free Energy 0.255648 Eh
Sum of electronic and zero-point Energies -1011.999294 Eh
Sum of electronic and thermal Energies -1011.979572 Eh
Sum of electronic and thermal Enthalpies -1011.978628 Eh
Sum of electronic and thermal Free Energies -1012.047944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4226 -1.8136 0.0601 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7231 -155.8618 -113.8847 -5.5225 12.9606 10.9445

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