GENERAL INFO

Title: 000039316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 2
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: -939.411343254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6623 -1.4577 0.5561 5.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4006 -136.5112 -130.4637 -19.1896 -0.5913 -3.0773

JOB |

Energies

Energy Value Units
SCF Done: -939.411310817 Eh
Zero-point correction 0.334536 Eh
Thermal correction to Energy 0.352138 Eh
Thermal correction to Enthalpy 0.353082 Eh
Thermal correction to Gibbs Free Energy 0.289049 Eh
Sum of electronic and zero-point Energies -939.076775 Eh
Sum of electronic and thermal Energies -939.059173 Eh
Sum of electronic and thermal Enthalpies -939.058228 Eh
Sum of electronic and thermal Free Energies -939.122261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6825 -1.4344 0.3860 5.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9291 -135.9849 -130.7372 -19.5888 -0.3168 -3.6413

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