GENERAL INFO

Title: 000286866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.319179259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4471 -1.3040 0.7371 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9719 -114.3452 -128.3095 -7.7469 -1.9269 -0.8421

JOB |

Energies

Energy Value Units
SCF Done: -901.319125235 Eh
Zero-point correction 0.327839 Eh
Thermal correction to Energy 0.345752 Eh
Thermal correction to Enthalpy 0.346696 Eh
Thermal correction to Gibbs Free Energy 0.283023 Eh
Sum of electronic and zero-point Energies -900.991287 Eh
Sum of electronic and thermal Energies -900.973374 Eh
Sum of electronic and thermal Enthalpies -900.972429 Eh
Sum of electronic and thermal Free Energies -901.036103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1259 2.0296 -0.4872 3.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5858 -116.7420 -128.5641 3.3808 -0.5738 -0.8811

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