GENERAL INFO

Title: 000191778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114922
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: -995.848723363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5596 1.5258 -3.1563 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3551 -129.1489 -139.6498 2.2454 2.3337 4.0299

JOB |

Energies

Energy Value Units
SCF Done: -995.848629215 Eh
Zero-point correction 0.369181 Eh
Thermal correction to Energy 0.390316 Eh
Thermal correction to Enthalpy 0.391260 Eh
Thermal correction to Gibbs Free Energy 0.316399 Eh
Sum of electronic and zero-point Energies -995.479448 Eh
Sum of electronic and thermal Energies -995.458313 Eh
Sum of electronic and thermal Enthalpies -995.457369 Eh
Sum of electronic and thermal Free Energies -995.532230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8411 2.3319 2.9293 3.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3814 -131.1900 -137.7582 -1.6732 3.5548 -3.3711

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