GENERAL INFO

Title: 000198053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -842.226644976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3199 -1.3622 -2.0967 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6422 -109.0857 -121.6878 0.8893 -7.9912 -0.4466

JOB |

Energies

Energy Value Units
SCF Done: -842.226635772 Eh
Zero-point correction 0.311054 Eh
Thermal correction to Energy 0.328726 Eh
Thermal correction to Enthalpy 0.329670 Eh
Thermal correction to Gibbs Free Energy 0.265494 Eh
Sum of electronic and zero-point Energies -841.915582 Eh
Sum of electronic and thermal Energies -841.897910 Eh
Sum of electronic and thermal Enthalpies -841.896966 Eh
Sum of electronic and thermal Free Energies -841.961141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3393 -1.2903 2.1204 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8872 -109.4385 -121.6588 -1.0506 -7.6519 0.3641

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