GENERAL INFO

Title: 000027323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 1
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: -865.386591791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3461 0.1867 -0.8354 0.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5789 -118.7472 -111.6062 2.7611 -4.6054 2.0135

JOB |

Energies

Energy Value Units
SCF Done: -865.386588052 Eh
Zero-point correction 0.349283 Eh
Thermal correction to Energy 0.367578 Eh
Thermal correction to Enthalpy 0.368522 Eh
Thermal correction to Gibbs Free Energy 0.302372 Eh
Sum of electronic and zero-point Energies -865.037305 Eh
Sum of electronic and thermal Energies -865.019010 Eh
Sum of electronic and thermal Enthalpies -865.018066 Eh
Sum of electronic and thermal Free Energies -865.084216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 0.2541 -0.8200 0.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0879 -118.3173 -111.6676 2.8632 -4.6132 1.3022

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