GENERAL INFO

Title: 000057978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -980.036900360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5227 0.3194 1.5378 2.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3901 -143.3725 -131.9327 -4.1771 -5.1495 -4.7795

JOB |

Energies

Energy Value Units
SCF Done: -980.036826512 Eh
Zero-point correction 0.399311 Eh
Thermal correction to Energy 0.419380 Eh
Thermal correction to Enthalpy 0.420324 Eh
Thermal correction to Gibbs Free Energy 0.350176 Eh
Sum of electronic and zero-point Energies -979.637516 Eh
Sum of electronic and thermal Energies -979.617447 Eh
Sum of electronic and thermal Enthalpies -979.616503 Eh
Sum of electronic and thermal Free Energies -979.686650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6466 0.8826 1.1359 2.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8037 -140.5258 -131.3497 -10.8404 -0.4545 3.9585

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