GENERAL INFO

Title: 000261841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.902903318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1799 -3.6434 -0.1188 4.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7703 -102.5730 -112.3413 3.0945 -0.5148 -2.0746

JOB |

Energies

Energy Value Units
SCF Done: -748.902905087 Eh
Zero-point correction 0.287672 Eh
Thermal correction to Energy 0.304263 Eh
Thermal correction to Enthalpy 0.305207 Eh
Thermal correction to Gibbs Free Energy 0.241697 Eh
Sum of electronic and zero-point Energies -748.615233 Eh
Sum of electronic and thermal Energies -748.598642 Eh
Sum of electronic and thermal Enthalpies -748.597698 Eh
Sum of electronic and thermal Free Energies -748.661208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2127 -3.6196 0.2079 4.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4585 -102.4008 -112.4601 -3.7644 -0.2043 1.8342

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