GENERAL INFO

Title: 000054009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.871708374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0491 0.7112 -0.5616 13.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
15.6290 -123.9684 -112.0905 -2.1838 -3.9310 3.4958

JOB |

Energies

Energy Value Units
SCF Done: -902.871646958 Eh
Zero-point correction 0.360555 Eh
Thermal correction to Energy 0.380497 Eh
Thermal correction to Enthalpy 0.381441 Eh
Thermal correction to Gibbs Free Energy 0.310702 Eh
Sum of electronic and zero-point Energies -902.511092 Eh
Sum of electronic and thermal Energies -902.491150 Eh
Sum of electronic and thermal Enthalpies -902.490206 Eh
Sum of electronic and thermal Free Energies -902.560945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8572 0.7682 -0.1269 11.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
9.4821 -114.6066 -121.5390 0.1951 4.2479 -5.9592

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