GENERAL INFO

Title: 000105479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 1
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: -827.414519671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 3.4657 -0.5996 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1299 -108.1328 -123.4405 -25.6281 2.4202 -3.2290

JOB |

Energies

Energy Value Units
SCF Done: -827.414517891 Eh
Zero-point correction 0.343522 Eh
Thermal correction to Energy 0.362394 Eh
Thermal correction to Enthalpy 0.363339 Eh
Thermal correction to Gibbs Free Energy 0.293212 Eh
Sum of electronic and zero-point Energies -827.070996 Eh
Sum of electronic and thermal Energies -827.052124 Eh
Sum of electronic and thermal Enthalpies -827.051179 Eh
Sum of electronic and thermal Free Energies -827.121305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2280 -3.4802 0.5485 4.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2971 -108.4126 -123.5081 26.5048 -2.0768 -3.0522

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