GENERAL INFO

Title: 000193272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 4
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: -1090.86381019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5125 0.5076 0.3381 1.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8482 -141.4131 -147.3236 -2.9100 -24.1661 -1.0479

JOB |

Energies

Energy Value Units
SCF Done: -1090.86370153 Eh
Zero-point correction 0.362001 Eh
Thermal correction to Energy 0.384260 Eh
Thermal correction to Enthalpy 0.385204 Eh
Thermal correction to Gibbs Free Energy 0.309603 Eh
Sum of electronic and zero-point Energies -1090.501701 Eh
Sum of electronic and thermal Energies -1090.479441 Eh
Sum of electronic and thermal Enthalpies -1090.478497 Eh
Sum of electronic and thermal Free Energies -1090.554098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4566 -0.7187 -0.1565 1.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9422 -150.1447 -143.2174 -18.0957 10.8554 4.4565

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