GENERAL INFO

Title: 000043808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 3
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: -1014.54045948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9987 -0.3436 0.7371 4.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9756 -129.0286 -124.7293 -6.7666 -6.1105 2.9094

JOB |

Energies

Energy Value Units
SCF Done: -1014.54040899 Eh
Zero-point correction 0.334635 Eh
Thermal correction to Energy 0.355260 Eh
Thermal correction to Enthalpy 0.356205 Eh
Thermal correction to Gibbs Free Energy 0.283863 Eh
Sum of electronic and zero-point Energies -1014.205774 Eh
Sum of electronic and thermal Energies -1014.185149 Eh
Sum of electronic and thermal Enthalpies -1014.184204 Eh
Sum of electronic and thermal Free Energies -1014.256546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0690 -0.0383 -0.3104 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7364 -125.3851 -128.9488 9.0333 0.7114 1.9292

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