GENERAL INFO

Title: 000004535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4872
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: -826.140235891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0626 0.8370 -0.6285 2.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1719 -107.1522 -112.8580 2.2490 -3.4918 -4.3249

JOB |

Energies

Energy Value Units
SCF Done: -826.140228350 Eh
Zero-point correction 0.321882 Eh
Thermal correction to Energy 0.339763 Eh
Thermal correction to Enthalpy 0.340707 Eh
Thermal correction to Gibbs Free Energy 0.275098 Eh
Sum of electronic and zero-point Energies -825.818346 Eh
Sum of electronic and thermal Energies -825.800465 Eh
Sum of electronic and thermal Enthalpies -825.799521 Eh
Sum of electronic and thermal Free Energies -825.865130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1650 -0.4881 -0.6509 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0012 -108.0954 -112.7991 3.4482 4.0607 3.6494

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