GENERAL INFO

Title: 000264137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163376
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: -1014.50267789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6524 -0.5119 -1.2622 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5518 -133.1220 -136.1995 -6.1695 1.6987 -1.6552

JOB |

Energies

Energy Value Units
SCF Done: -1014.50271574 Eh
Zero-point correction 0.335601 Eh
Thermal correction to Energy 0.356689 Eh
Thermal correction to Enthalpy 0.357633 Eh
Thermal correction to Gibbs Free Energy 0.282949 Eh
Sum of electronic and zero-point Energies -1014.167115 Eh
Sum of electronic and thermal Energies -1014.146027 Eh
Sum of electronic and thermal Enthalpies -1014.145083 Eh
Sum of electronic and thermal Free Energies -1014.219766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5650 0.5935 1.3360 2.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5040 -132.0913 -136.6533 8.4528 -0.7081 -1.1149

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