GENERAL INFO

Title: 000207153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -900.127763483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5626 2.6332 0.9468 4.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2592 -114.1103 -125.3920 14.6707 0.3431 0.1386

JOB |

Energies

Energy Value Units
SCF Done: -900.127747377 Eh
Zero-point correction 0.306148 Eh
Thermal correction to Energy 0.323149 Eh
Thermal correction to Enthalpy 0.324093 Eh
Thermal correction to Gibbs Free Energy 0.260168 Eh
Sum of electronic and zero-point Energies -899.821600 Eh
Sum of electronic and thermal Energies -899.804598 Eh
Sum of electronic and thermal Enthalpies -899.803654 Eh
Sum of electronic and thermal Free Energies -899.867580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6340 -2.4542 -1.1346 4.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6403 -112.8342 -125.4516 -15.0517 -0.2397 -0.4304

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