GENERAL INFO

Title: 000040506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25646
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: -826.157810429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 1.0007 1.4191 1.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3563 -104.4128 -125.6608 3.4671 1.4512 -4.3829

JOB |

Energies

Energy Value Units
SCF Done: -826.157880705 Eh
Zero-point correction 0.320959 Eh
Thermal correction to Energy 0.339024 Eh
Thermal correction to Enthalpy 0.339968 Eh
Thermal correction to Gibbs Free Energy 0.274965 Eh
Sum of electronic and zero-point Energies -825.836922 Eh
Sum of electronic and thermal Energies -825.818857 Eh
Sum of electronic and thermal Enthalpies -825.817912 Eh
Sum of electronic and thermal Free Energies -825.882916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1129 1.1047 1.3359 1.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9433 -105.1793 -124.1315 4.0108 3.1143 -5.4029

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