GENERAL INFO

Title: 000205547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124687
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: -827.354703438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9542 0.5111 0.6672 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1271 -109.8301 -118.0036 -0.8356 -6.7077 -0.2814

JOB |

Energies

Energy Value Units
SCF Done: -827.354787622 Eh
Zero-point correction 0.345233 Eh
Thermal correction to Energy 0.363170 Eh
Thermal correction to Enthalpy 0.364114 Eh
Thermal correction to Gibbs Free Energy 0.298278 Eh
Sum of electronic and zero-point Energies -827.009555 Eh
Sum of electronic and thermal Energies -826.991618 Eh
Sum of electronic and thermal Enthalpies -826.990673 Eh
Sum of electronic and thermal Free Energies -827.056510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2019 -1.6093 0.7008 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9105 -116.2248 -118.1881 -7.1922 5.1022 4.3348

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