GENERAL INFO

Title: 000195796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 6
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: -1200.77231744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3811 -2.0406 -1.0511 2.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2605 -135.5255 -148.2549 7.6243 3.7029 -5.3431

JOB |

Energies

Energy Value Units
SCF Done: -1200.77235724 Eh
Zero-point correction 0.320039 Eh
Thermal correction to Energy 0.341330 Eh
Thermal correction to Enthalpy 0.342274 Eh
Thermal correction to Gibbs Free Energy 0.269924 Eh
Sum of electronic and zero-point Energies -1200.452318 Eh
Sum of electronic and thermal Energies -1200.431027 Eh
Sum of electronic and thermal Enthalpies -1200.430083 Eh
Sum of electronic and thermal Free Energies -1200.502433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2448 -2.0739 -1.0263 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5496 -140.2266 -147.8982 7.7363 1.6402 -6.1163

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