GENERAL INFO

Title: 000053048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -828.588283409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1549 -3.0451 -1.6325 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7112 -122.2661 -119.0134 1.9890 2.1081 -2.6320

JOB |

Energies

Energy Value Units
SCF Done: -828.588238287 Eh
Zero-point correction 0.372195 Eh
Thermal correction to Energy 0.388581 Eh
Thermal correction to Enthalpy 0.389526 Eh
Thermal correction to Gibbs Free Energy 0.328390 Eh
Sum of electronic and zero-point Energies -828.216043 Eh
Sum of electronic and thermal Energies -828.199657 Eh
Sum of electronic and thermal Enthalpies -828.198713 Eh
Sum of electronic and thermal Free Energies -828.259848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2721 -3.0657 1.5783 3.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0687 -122.0864 -119.0169 3.8597 -0.4365 2.7220

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