GENERAL INFO

Title: 000209480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.512703432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1234 -1.3024 -3.2983 3.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1261 -116.4603 -122.7246 -4.7847 -4.9374 -4.3146

JOB |

Energies

Energy Value Units
SCF Done: -902.512546524 Eh
Zero-point correction 0.350917 Eh
Thermal correction to Energy 0.368839 Eh
Thermal correction to Enthalpy 0.369783 Eh
Thermal correction to Gibbs Free Energy 0.305027 Eh
Sum of electronic and zero-point Energies -902.161629 Eh
Sum of electronic and thermal Energies -902.143708 Eh
Sum of electronic and thermal Enthalpies -902.142764 Eh
Sum of electronic and thermal Free Energies -902.207519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2125 0.9618 -3.3820 3.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8867 -117.7752 -122.6154 -5.2288 4.2321 4.6384

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