GENERAL INFO

Title: 000189607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116928
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: -1090.81218272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2916 2.7589 0.0210 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9889 -130.2087 -136.9161 -1.7510 2.4131 5.5532

JOB |

Energies

Energy Value Units
SCF Done: -1090.81219803 Eh
Zero-point correction 0.361800 Eh
Thermal correction to Energy 0.384317 Eh
Thermal correction to Enthalpy 0.385261 Eh
Thermal correction to Gibbs Free Energy 0.311470 Eh
Sum of electronic and zero-point Energies -1090.450398 Eh
Sum of electronic and thermal Energies -1090.427881 Eh
Sum of electronic and thermal Enthalpies -1090.426937 Eh
Sum of electronic and thermal Free Energies -1090.500728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5639 -2.7136 -0.1448 2.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8213 -130.1276 -136.1937 2.9537 -3.5063 5.6147

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