GENERAL INFO

Title: 000058804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.818471538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2239 -1.0479 -2.3609 6.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1306 -125.0645 -130.2662 -5.6110 5.7469 -5.5058

JOB |

Energies

Energy Value Units
SCF Done: -978.818379090 Eh
Zero-point correction 0.370590 Eh
Thermal correction to Energy 0.392503 Eh
Thermal correction to Enthalpy 0.393447 Eh
Thermal correction to Gibbs Free Energy 0.317829 Eh
Sum of electronic and zero-point Energies -978.447789 Eh
Sum of electronic and thermal Energies -978.425876 Eh
Sum of electronic and thermal Enthalpies -978.424932 Eh
Sum of electronic and thermal Free Energies -978.500550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2163 1.4625 2.1506 6.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0323 -125.2527 -131.6341 5.3043 -4.8806 -4.1553

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