GENERAL INFO

Title: 000251697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO5
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: -1126.77327461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3675 -3.8047 -4.2495 6.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5632 -139.8717 -137.6626 4.1778 15.2191 -5.6423

JOB |

Energies

Energy Value Units
SCF Done: -1126.77332419 Eh
Zero-point correction 0.337120 Eh
Thermal correction to Energy 0.360251 Eh
Thermal correction to Enthalpy 0.361195 Eh
Thermal correction to Gibbs Free Energy 0.281209 Eh
Sum of electronic and zero-point Energies -1126.436205 Eh
Sum of electronic and thermal Energies -1126.413073 Eh
Sum of electronic and thermal Enthalpies -1126.412129 Eh
Sum of electronic and thermal Free Energies -1126.492115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6564 -4.5150 3.1801 6.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7090 -141.4925 -133.5614 -7.5647 15.1439 3.9618

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