GENERAL INFO

Title: 000048114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 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: -786.961168906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 -2.2169 -2.3009 3.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9183 -86.7447 -121.7049 -0.0789 -0.0125 7.8240

JOB |

Energies

Energy Value Units
SCF Done: -786.961171861 Eh
Zero-point correction 0.294599 Eh
Thermal correction to Energy 0.311095 Eh
Thermal correction to Enthalpy 0.312039 Eh
Thermal correction to Gibbs Free Energy 0.250835 Eh
Sum of electronic and zero-point Energies -786.666573 Eh
Sum of electronic and thermal Energies -786.650077 Eh
Sum of electronic and thermal Enthalpies -786.649133 Eh
Sum of electronic and thermal Free Energies -786.710337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 2.2046 -2.3129 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9185 -86.7627 -121.5320 -0.0505 -0.0057 -8.0890

Report data Creative Commons License
This HTML file Creative Commons License