GENERAL INFO

Title: 000222985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132259
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: -1090.80799418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4889 -3.3994 -2.4782 4.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5801 -128.3533 -132.1342 -17.0089 1.7820 0.5224

JOB |

Energies

Energy Value Units
SCF Done: -1090.80798977 Eh
Zero-point correction 0.360162 Eh
Thermal correction to Energy 0.383760 Eh
Thermal correction to Enthalpy 0.384704 Eh
Thermal correction to Gibbs Free Energy 0.305275 Eh
Sum of electronic and zero-point Energies -1090.447828 Eh
Sum of electronic and thermal Energies -1090.424230 Eh
Sum of electronic and thermal Enthalpies -1090.423286 Eh
Sum of electronic and thermal Free Energies -1090.502715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 2.7932 3.1832 4.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4330 -132.8798 -132.0366 14.6173 1.2572 0.2774

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