GENERAL INFO

Title: 000241473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO3
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: -1014.51099768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9520 2.3897 -0.0060 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6067 -126.6386 -139.0482 -0.9133 -12.8103 4.0553

JOB |

Energies

Energy Value Units
SCF Done: -1014.51101595 Eh
Zero-point correction 0.334148 Eh
Thermal correction to Energy 0.355103 Eh
Thermal correction to Enthalpy 0.356047 Eh
Thermal correction to Gibbs Free Energy 0.283344 Eh
Sum of electronic and zero-point Energies -1014.176868 Eh
Sum of electronic and thermal Energies -1014.155913 Eh
Sum of electronic and thermal Enthalpies -1014.154969 Eh
Sum of electronic and thermal Free Energies -1014.227672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6589 -2.4649 0.3292 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1501 -127.4570 -139.0619 4.5525 10.8828 -4.2648

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