GENERAL INFO

Title: 000192371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -901.327401785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8099 -1.4645 0.3549 2.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1152 -120.9524 -127.1567 -7.9215 -2.7955 -1.6875

JOB |

Energies

Energy Value Units
SCF Done: -901.327354894 Eh
Zero-point correction 0.327362 Eh
Thermal correction to Energy 0.345177 Eh
Thermal correction to Enthalpy 0.346121 Eh
Thermal correction to Gibbs Free Energy 0.283674 Eh
Sum of electronic and zero-point Energies -900.999993 Eh
Sum of electronic and thermal Energies -900.982178 Eh
Sum of electronic and thermal Enthalpies -900.981234 Eh
Sum of electronic and thermal Free Energies -901.043681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7433 -1.5366 -0.3838 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6525 -120.3916 -127.2116 9.0353 -2.3298 1.7166

Report data Creative Commons License
This HTML file Creative Commons License