GENERAL INFO

Title: 000174444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -935.551515580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7946 -0.9134 -0.2462 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7155 -117.7746 -131.4873 5.6178 3.0160 6.8656

JOB |

Energies

Energy Value Units
SCF Done: -935.551545470 Eh
Zero-point correction 0.332042 Eh
Thermal correction to Energy 0.351981 Eh
Thermal correction to Enthalpy 0.352925 Eh
Thermal correction to Gibbs Free Energy 0.281867 Eh
Sum of electronic and zero-point Energies -935.219504 Eh
Sum of electronic and thermal Energies -935.199565 Eh
Sum of electronic and thermal Enthalpies -935.198621 Eh
Sum of electronic and thermal Free Energies -935.269679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7184 1.2074 0.1010 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4729 -116.2109 -134.1405 -6.4210 -1.2051 1.9462

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