GENERAL INFO

Title: 000042833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -940.574618308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2977 -0.4202 1.7797 1.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1620 -122.2697 -126.3370 5.0609 0.4389 1.3839

JOB |

Energies

Energy Value Units
SCF Done: -940.574761812 Eh
Zero-point correction 0.354820 Eh
Thermal correction to Energy 0.374585 Eh
Thermal correction to Enthalpy 0.375530 Eh
Thermal correction to Gibbs Free Energy 0.304928 Eh
Sum of electronic and zero-point Energies -940.219941 Eh
Sum of electronic and thermal Energies -940.200176 Eh
Sum of electronic and thermal Enthalpies -940.199232 Eh
Sum of electronic and thermal Free Energies -940.269834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 0.3310 1.8047 1.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4303 -123.8597 -126.5414 3.6351 0.1229 -0.8404

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