GENERAL INFO

Title: 000058459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -995.858316928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8563 -2.3977 -0.1481 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5941 -129.6737 -133.2108 -4.2216 -2.5188 -2.2445

JOB |

Energies

Energy Value Units
SCF Done: -995.858270682 Eh
Zero-point correction 0.370963 Eh
Thermal correction to Energy 0.390876 Eh
Thermal correction to Enthalpy 0.391821 Eh
Thermal correction to Gibbs Free Energy 0.320691 Eh
Sum of electronic and zero-point Energies -995.487308 Eh
Sum of electronic and thermal Energies -995.467394 Eh
Sum of electronic and thermal Enthalpies -995.466450 Eh
Sum of electronic and thermal Free Energies -995.537580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1230 2.2856 -0.1456 2.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4355 -128.4554 -132.4271 5.8047 3.0342 -2.1472

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