GENERAL INFO

Title: 000268217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164647
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: -1090.89041525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9564 -0.7856 -2.6683 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1042 -144.8674 -141.5456 -9.6728 -5.0036 -8.9568

JOB |

Energies

Energy Value Units
SCF Done: -1090.89040395 Eh
Zero-point correction 0.357365 Eh
Thermal correction to Energy 0.382249 Eh
Thermal correction to Enthalpy 0.383193 Eh
Thermal correction to Gibbs Free Energy 0.300302 Eh
Sum of electronic and zero-point Energies -1090.533039 Eh
Sum of electronic and thermal Energies -1090.508155 Eh
Sum of electronic and thermal Enthalpies -1090.507211 Eh
Sum of electronic and thermal Free Energies -1090.590102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8109 0.4075 2.9494 4.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6250 -142.7884 -142.7199 10.1307 4.3735 -10.2610

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