GENERAL INFO

Title: 000264203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO6
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: -1124.45075683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4363 1.6865 -0.5914 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7025 -136.5376 -131.9749 -0.9944 -3.3268 5.0942

JOB |

Energies

Energy Value Units
SCF Done: -1124.45076459 Eh
Zero-point correction 0.303724 Eh
Thermal correction to Energy 0.326863 Eh
Thermal correction to Enthalpy 0.327807 Eh
Thermal correction to Gibbs Free Energy 0.251026 Eh
Sum of electronic and zero-point Energies -1124.147040 Eh
Sum of electronic and thermal Energies -1124.123902 Eh
Sum of electronic and thermal Enthalpies -1124.122958 Eh
Sum of electronic and thermal Free Energies -1124.199739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4538 -0.8666 1.5582 1.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7536 -133.5592 -134.6287 3.3496 1.9140 5.4521

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