GENERAL INFO

Title: 000044714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -903.701072132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1624 -3.2873 2.3749 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4824 -117.9406 -131.4470 4.2785 -0.4501 4.5731

JOB |

Energies

Energy Value Units
SCF Done: -903.701037351 Eh
Zero-point correction 0.372413 Eh
Thermal correction to Energy 0.391609 Eh
Thermal correction to Enthalpy 0.392553 Eh
Thermal correction to Gibbs Free Energy 0.324050 Eh
Sum of electronic and zero-point Energies -903.328624 Eh
Sum of electronic and thermal Energies -903.309429 Eh
Sum of electronic and thermal Enthalpies -903.308484 Eh
Sum of electronic and thermal Free Energies -903.376988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 3.2465 2.4355 4.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1346 -118.7321 -131.6397 3.7736 0.2604 -4.6254

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