GENERAL INFO

Title: 000050171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33050
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: -903.684182150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7853 -0.7847 1.2199 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5220 -127.7323 -125.2246 -6.8894 3.7166 -0.5670

JOB |

Energies

Energy Value Units
SCF Done: -903.684166713 Eh
Zero-point correction 0.367579 Eh
Thermal correction to Energy 0.388878 Eh
Thermal correction to Enthalpy 0.389823 Eh
Thermal correction to Gibbs Free Energy 0.315910 Eh
Sum of electronic and zero-point Energies -903.316588 Eh
Sum of electronic and thermal Energies -903.295288 Eh
Sum of electronic and thermal Enthalpies -903.294344 Eh
Sum of electronic and thermal Free Energies -903.368257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7830 0.7271 1.2564 1.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4384 -127.8237 -125.3346 -6.7724 -3.9310 0.3188

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