GENERAL INFO

Title: 000293283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190682
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: -974.326557346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4104 1.5115 -0.9413 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8991 -115.9814 -108.7450 -3.1299 11.2283 -6.3242

JOB |

Energies

Energy Value Units
SCF Done: -974.326602323 Eh
Zero-point correction 0.300791 Eh
Thermal correction to Energy 0.320067 Eh
Thermal correction to Enthalpy 0.321012 Eh
Thermal correction to Gibbs Free Energy 0.250317 Eh
Sum of electronic and zero-point Energies -974.025811 Eh
Sum of electronic and thermal Energies -974.006535 Eh
Sum of electronic and thermal Enthalpies -974.005591 Eh
Sum of electronic and thermal Free Energies -974.076285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3382 1.7190 0.5198 1.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3110 -114.3230 -108.0291 5.0705 7.9480 7.4036

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