GENERAL INFO

Title: 000162811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -936.673456310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2362 0.7743 1.6566 4.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8250 -126.3757 -116.7490 -10.5365 4.4251 1.4385

JOB |

Energies

Energy Value Units
SCF Done: -936.673433929 Eh
Zero-point correction 0.354127 Eh
Thermal correction to Energy 0.374279 Eh
Thermal correction to Enthalpy 0.375223 Eh
Thermal correction to Gibbs Free Energy 0.302676 Eh
Sum of electronic and zero-point Energies -936.319307 Eh
Sum of electronic and thermal Energies -936.299155 Eh
Sum of electronic and thermal Enthalpies -936.298210 Eh
Sum of electronic and thermal Free Energies -936.370758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9737 -1.6873 1.6283 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9728 -123.7628 -116.5228 -1.7253 -3.3026 0.0661

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