GENERAL INFO

Title: 000293287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190684
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: -974.324283081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 2.0668 -0.2280 2.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0093 -107.6022 -124.4234 0.2158 -1.4526 0.2081

JOB |

Energies

Energy Value Units
SCF Done: -974.324322095 Eh
Zero-point correction 0.300778 Eh
Thermal correction to Energy 0.320010 Eh
Thermal correction to Enthalpy 0.320954 Eh
Thermal correction to Gibbs Free Energy 0.250341 Eh
Sum of electronic and zero-point Energies -974.023545 Eh
Sum of electronic and thermal Energies -974.004312 Eh
Sum of electronic and thermal Enthalpies -974.003368 Eh
Sum of electronic and thermal Free Energies -974.073981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2801 -2.0376 -0.3261 2.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7021 -107.8256 -124.5829 1.1741 1.2536 0.5968

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