GENERAL INFO

Title: 000191070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -826.208543578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8729 1.4012 0.4442 5.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7807 -109.7314 -121.3319 -13.5368 1.0641 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -826.208541126 Eh
Zero-point correction 0.323939 Eh
Thermal correction to Energy 0.340936 Eh
Thermal correction to Enthalpy 0.341880 Eh
Thermal correction to Gibbs Free Energy 0.280688 Eh
Sum of electronic and zero-point Energies -825.884602 Eh
Sum of electronic and thermal Energies -825.867605 Eh
Sum of electronic and thermal Enthalpies -825.866661 Eh
Sum of electronic and thermal Free Energies -825.927853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8725 1.4082 0.4264 5.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1345 -109.7137 -121.3531 -13.3598 1.0174 -0.0219

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