GENERAL INFO

Title: 000258957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4
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: -1013.47662713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 0.7230 -0.3396 0.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2102 -133.8029 -126.4011 -4.4474 -3.2386 -3.9808

JOB |

Energies

Energy Value Units
SCF Done: -1013.47661553 Eh
Zero-point correction 0.329870 Eh
Thermal correction to Energy 0.347858 Eh
Thermal correction to Enthalpy 0.348802 Eh
Thermal correction to Gibbs Free Energy 0.284578 Eh
Sum of electronic and zero-point Energies -1013.146746 Eh
Sum of electronic and thermal Energies -1013.128758 Eh
Sum of electronic and thermal Enthalpies -1013.127814 Eh
Sum of electronic and thermal Free Energies -1013.192038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2613 -0.7291 0.3301 0.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8472 -133.9157 -126.5864 3.8421 2.7294 -4.1929

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