GENERAL INFO

Title: 000280236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174855
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: -1013.50730177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 0.8947 -0.8555 1.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3279 -116.3624 -128.6365 -8.0548 23.8926 2.6268

JOB |

Energies

Energy Value Units
SCF Done: -1013.50734473 Eh
Zero-point correction 0.326593 Eh
Thermal correction to Energy 0.347795 Eh
Thermal correction to Enthalpy 0.348739 Eh
Thermal correction to Gibbs Free Energy 0.276087 Eh
Sum of electronic and zero-point Energies -1013.180751 Eh
Sum of electronic and thermal Energies -1013.159550 Eh
Sum of electronic and thermal Enthalpies -1013.158605 Eh
Sum of electronic and thermal Free Energies -1013.231258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 0.8243 0.9240 1.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0817 -115.9522 -129.2889 6.0950 24.3656 -1.7216

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