GENERAL INFO

Title: 000068674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.67123446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5189 -1.6157 0.3750 3.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8772 -124.5746 -136.9724 3.3987 4.0824 1.4473

JOB |

Energies

Energy Value Units
SCF Done: -1015.67129254 Eh
Zero-point correction 0.358754 Eh
Thermal correction to Energy 0.379031 Eh
Thermal correction to Enthalpy 0.379975 Eh
Thermal correction to Gibbs Free Energy 0.308856 Eh
Sum of electronic and zero-point Energies -1015.312539 Eh
Sum of electronic and thermal Energies -1015.292262 Eh
Sum of electronic and thermal Enthalpies -1015.291318 Eh
Sum of electronic and thermal Free Energies -1015.362436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5915 1.4341 -0.4239 3.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4518 -124.1137 -137.0285 -3.9841 -3.9529 1.1833

Report data Creative Commons License
This HTML file Creative Commons License