GENERAL INFO

Title: 000107265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85247
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: -828.552982095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7372 -1.5386 1.7186 4.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9657 -116.1520 -114.1348 -3.4646 -2.2318 0.1546

JOB |

Energies

Energy Value Units
SCF Done: -828.553027900 Eh
Zero-point correction 0.364632 Eh
Thermal correction to Energy 0.383062 Eh
Thermal correction to Enthalpy 0.384007 Eh
Thermal correction to Gibbs Free Energy 0.318509 Eh
Sum of electronic and zero-point Energies -828.188396 Eh
Sum of electronic and thermal Energies -828.169965 Eh
Sum of electronic and thermal Enthalpies -828.169021 Eh
Sum of electronic and thermal Free Energies -828.234519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9335 -0.6091 1.8558 4.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3612 -117.0682 -114.2898 -2.4167 -2.1638 0.5849

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