GENERAL INFO

Title: 000271395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO4
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: -1090.87732595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4449 1.0800 2.6622 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0515 -143.9119 -130.3534 2.7195 4.6296 -3.6513

JOB |

Energies

Energy Value Units
SCF Done: -1090.87728128 Eh
Zero-point correction 0.360337 Eh
Thermal correction to Energy 0.383867 Eh
Thermal correction to Enthalpy 0.384811 Eh
Thermal correction to Gibbs Free Energy 0.304150 Eh
Sum of electronic and zero-point Energies -1090.516944 Eh
Sum of electronic and thermal Energies -1090.493415 Eh
Sum of electronic and thermal Enthalpies -1090.492470 Eh
Sum of electronic and thermal Free Energies -1090.573132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1425 2.5295 -1.6249 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1655 -128.6601 -143.3501 5.8986 -6.8487 -0.0531

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