GENERAL INFO

Title: 000272832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170976
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: -1013.58960489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8953 -0.7383 2.2615 3.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0772 -120.1756 -130.4725 -3.1542 -10.9333 -7.3681

JOB |

Energies

Energy Value Units
SCF Done: -1013.58958240 Eh
Zero-point correction 0.327136 Eh
Thermal correction to Energy 0.348769 Eh
Thermal correction to Enthalpy 0.349713 Eh
Thermal correction to Gibbs Free Energy 0.272997 Eh
Sum of electronic and zero-point Energies -1013.262447 Eh
Sum of electronic and thermal Energies -1013.240814 Eh
Sum of electronic and thermal Enthalpies -1013.239869 Eh
Sum of electronic and thermal Free Energies -1013.316585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7412 1.6587 1.9415 3.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6112 -117.1922 -134.1588 0.7688 9.4898 5.4577

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