GENERAL INFO

Title: 000263281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167780
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: -1012.30395743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3520 0.1362 0.1524 6.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4496 -129.4751 -130.4593 -10.5969 -7.3242 1.1888

JOB |

Energies

Energy Value Units
SCF Done: -1012.30392128 Eh
Zero-point correction 0.302754 Eh
Thermal correction to Energy 0.322786 Eh
Thermal correction to Enthalpy 0.323730 Eh
Thermal correction to Gibbs Free Energy 0.252149 Eh
Sum of electronic and zero-point Energies -1012.001167 Eh
Sum of electronic and thermal Energies -1011.981136 Eh
Sum of electronic and thermal Enthalpies -1011.980191 Eh
Sum of electronic and thermal Free Energies -1012.051772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3445 0.3681 -0.0250 6.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0621 -128.0417 -131.2422 12.1598 -0.2129 0.1277

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