GENERAL INFO

Title: 000202438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -941.752239169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6381 0.3019 -0.7738 1.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2071 -122.8951 -127.3906 -0.7703 6.3870 0.3245

JOB |

Energies

Energy Value Units
SCF Done: -941.752235657 Eh
Zero-point correction 0.374469 Eh
Thermal correction to Energy 0.395929 Eh
Thermal correction to Enthalpy 0.396874 Eh
Thermal correction to Gibbs Free Energy 0.322502 Eh
Sum of electronic and zero-point Energies -941.377766 Eh
Sum of electronic and thermal Energies -941.356306 Eh
Sum of electronic and thermal Enthalpies -941.355362 Eh
Sum of electronic and thermal Free Energies -941.429734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 -0.4003 -0.7751 1.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4848 -123.0706 -127.4629 -1.3574 -6.3397 -0.8505

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