GENERAL INFO

Title: 000047536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.498385892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4032 0.4081 0.7678 0.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9460 -117.3114 -118.2289 3.9315 -0.6350 2.1756

JOB |

Energies

Energy Value Units
SCF Done: -902.498394567 Eh
Zero-point correction 0.347408 Eh
Thermal correction to Energy 0.367182 Eh
Thermal correction to Enthalpy 0.368126 Eh
Thermal correction to Gibbs Free Energy 0.294476 Eh
Sum of electronic and zero-point Energies -902.150987 Eh
Sum of electronic and thermal Energies -902.131213 Eh
Sum of electronic and thermal Enthalpies -902.130269 Eh
Sum of electronic and thermal Free Energies -902.203919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3947 -0.4133 -0.7695 0.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2541 -117.1579 -118.1843 -3.6348 0.6479 2.0748

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