GENERAL INFO

Title: 000263401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167670
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: -827.398656656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 -3.0118 1.9370 3.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2574 -115.7453 -117.9580 8.9160 -7.0024 -3.9367

JOB |

Energies

Energy Value Units
SCF Done: -827.398581199 Eh
Zero-point correction 0.344428 Eh
Thermal correction to Energy 0.362600 Eh
Thermal correction to Enthalpy 0.363545 Eh
Thermal correction to Gibbs Free Energy 0.294574 Eh
Sum of electronic and zero-point Energies -827.054153 Eh
Sum of electronic and thermal Energies -827.035981 Eh
Sum of electronic and thermal Enthalpies -827.035037 Eh
Sum of electronic and thermal Free Energies -827.104007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3171 -3.5824 0.0892 3.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4379 -112.7237 -120.8361 11.2880 -1.3844 -1.0586

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