GENERAL INFO

Title: 000022675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18974
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: -827.346308094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8215 -0.9398 3.0749 3.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7009 -114.6268 -116.2529 -3.1452 3.5948 2.3106

JOB |

Energies

Energy Value Units
SCF Done: -827.346367841 Eh
Zero-point correction 0.342114 Eh
Thermal correction to Energy 0.361542 Eh
Thermal correction to Enthalpy 0.362486 Eh
Thermal correction to Gibbs Free Energy 0.291322 Eh
Sum of electronic and zero-point Energies -827.004254 Eh
Sum of electronic and thermal Energies -826.984826 Eh
Sum of electronic and thermal Enthalpies -826.983882 Eh
Sum of electronic and thermal Free Energies -827.055046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3349 0.2464 -3.0285 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8245 -114.8777 -117.8886 0.6539 -2.1988 2.7296

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