GENERAL INFO

Title: 000039309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26372
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: -940.554816308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9833 4.0847 0.2828 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1068 -130.0079 -133.3271 1.7663 -4.5108 7.4785

JOB |

Energies

Energy Value Units
SCF Done: -940.554821552 Eh
Zero-point correction 0.351938 Eh
Thermal correction to Energy 0.373194 Eh
Thermal correction to Enthalpy 0.374139 Eh
Thermal correction to Gibbs Free Energy 0.300457 Eh
Sum of electronic and zero-point Energies -940.202884 Eh
Sum of electronic and thermal Energies -940.181627 Eh
Sum of electronic and thermal Enthalpies -940.180683 Eh
Sum of electronic and thermal Free Energies -940.254364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9938 4.0843 -0.2489 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6927 -130.1325 -133.4043 -2.9453 -4.6955 -7.5072

Report data Creative Commons License
This HTML file Creative Commons License