GENERAL INFO

Title: 000088436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 5
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: -1125.58925383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5547 -1.0039 -0.0194 5.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7560 -148.1924 -142.8318 -28.6587 -0.1916 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1125.58926429 Eh
Zero-point correction 0.314820 Eh
Thermal correction to Energy 0.336575 Eh
Thermal correction to Enthalpy 0.337519 Eh
Thermal correction to Gibbs Free Energy 0.262510 Eh
Sum of electronic and zero-point Energies -1125.274444 Eh
Sum of electronic and thermal Energies -1125.252690 Eh
Sum of electronic and thermal Enthalpies -1125.251745 Eh
Sum of electronic and thermal Free Energies -1125.326754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5445 1.0593 0.0154 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5357 -147.6976 -142.8322 28.6646 0.1121 -0.0014

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