GENERAL INFO

Title: 000280278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.288480663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1756 -3.2944 3.0713 4.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3764 -125.0383 -120.7253 -14.4150 -12.5825 1.3580

JOB |

Energies

Energy Value Units
SCF Done: -974.288478618 Eh
Zero-point correction 0.300230 Eh
Thermal correction to Energy 0.319550 Eh
Thermal correction to Enthalpy 0.320494 Eh
Thermal correction to Gibbs Free Energy 0.252357 Eh
Sum of electronic and zero-point Energies -973.988249 Eh
Sum of electronic and thermal Energies -973.968929 Eh
Sum of electronic and thermal Enthalpies -973.967984 Eh
Sum of electronic and thermal Free Energies -974.036121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3044 -2.9909 3.3206 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1738 -123.7446 -121.9216 -15.7232 -10.7238 1.4565

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