GENERAL INFO

Title: 000236584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.347206941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9555 0.6655 -2.7729 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3882 -109.7116 -114.5286 -4.6804 3.1242 6.2396

JOB |

Energies

Energy Value Units
SCF Done: -827.347214526 Eh
Zero-point correction 0.342020 Eh
Thermal correction to Energy 0.361498 Eh
Thermal correction to Enthalpy 0.362442 Eh
Thermal correction to Gibbs Free Energy 0.290734 Eh
Sum of electronic and zero-point Energies -827.005194 Eh
Sum of electronic and thermal Energies -826.985716 Eh
Sum of electronic and thermal Enthalpies -826.984772 Eh
Sum of electronic and thermal Free Energies -827.056480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4179 -0.9133 -2.8348 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1227 -110.5731 -123.1603 -4.8649 0.5082 4.8912

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