GENERAL INFO

Title: 000019777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.548378720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7799 -1.5871 3.8752 5.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7382 -116.9529 -129.8165 -3.1881 2.0773 -1.1628

JOB |

Energies

Energy Value Units
SCF Done: -902.548290028 Eh
Zero-point correction 0.346722 Eh
Thermal correction to Energy 0.367338 Eh
Thermal correction to Enthalpy 0.368282 Eh
Thermal correction to Gibbs Free Energy 0.294785 Eh
Sum of electronic and zero-point Energies -902.201568 Eh
Sum of electronic and thermal Energies -902.180952 Eh
Sum of electronic and thermal Enthalpies -902.180008 Eh
Sum of electronic and thermal Free Energies -902.253505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7717 -4.9140 0.0179 5.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5285 -127.1694 -120.3684 -0.0865 -2.5214 5.2414

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