GENERAL INFO

Title: 000038224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -863.293002622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8233 -0.5470 -2.5315 2.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9276 -115.7480 -111.5661 -0.9507 1.9243 3.7361

JOB |

Energies

Energy Value Units
SCF Done: -863.292997070 Eh
Zero-point correction 0.319305 Eh
Thermal correction to Energy 0.338250 Eh
Thermal correction to Enthalpy 0.339194 Eh
Thermal correction to Gibbs Free Energy 0.270294 Eh
Sum of electronic and zero-point Energies -862.973692 Eh
Sum of electronic and thermal Energies -862.954747 Eh
Sum of electronic and thermal Enthalpies -862.953803 Eh
Sum of electronic and thermal Free Energies -863.022703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7210 -0.9532 2.4400 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1049 -114.5629 -112.6289 0.7409 2.4954 -4.0159

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