GENERAL INFO

Title: 000156199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94646
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: -1200.66377470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4578 -1.4306 2.8907 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8761 -133.6658 -149.6265 4.7314 -0.1355 -9.7698

JOB |

Energies

Energy Value Units
SCF Done: -1200.66375492 Eh
Zero-point correction 0.316875 Eh
Thermal correction to Energy 0.340281 Eh
Thermal correction to Enthalpy 0.341225 Eh
Thermal correction to Gibbs Free Energy 0.263259 Eh
Sum of electronic and zero-point Energies -1200.346880 Eh
Sum of electronic and thermal Energies -1200.323474 Eh
Sum of electronic and thermal Enthalpies -1200.322530 Eh
Sum of electronic and thermal Free Energies -1200.400496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4588 0.7657 3.1324 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8695 -140.3286 -143.2585 4.8734 2.2630 12.2548

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