GENERAL INFO

Title: 000253836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158029
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: -974.299366892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9307 5.8383 0.1589 5.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4247 -131.1645 -122.4249 -5.8325 0.7152 -0.1430

JOB |

Energies

Energy Value Units
SCF Done: -974.299363193 Eh
Zero-point correction 0.300354 Eh
Thermal correction to Energy 0.318779 Eh
Thermal correction to Enthalpy 0.319723 Eh
Thermal correction to Gibbs Free Energy 0.253814 Eh
Sum of electronic and zero-point Energies -973.999010 Eh
Sum of electronic and thermal Energies -973.980585 Eh
Sum of electronic and thermal Enthalpies -973.979640 Eh
Sum of electronic and thermal Free Energies -974.045549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8449 -5.8521 -0.1290 5.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4588 -132.0724 -122.4377 6.1722 -0.5357 -0.1194

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