GENERAL INFO

Title: 000065618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -864.359538605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 2.9582 0.3968 2.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2880 -105.9087 -113.7022 20.0171 4.3038 0.1885

JOB |

Energies

Energy Value Units
SCF Done: -864.359395242 Eh
Zero-point correction 0.340926 Eh
Thermal correction to Energy 0.360472 Eh
Thermal correction to Enthalpy 0.361417 Eh
Thermal correction to Gibbs Free Energy 0.288223 Eh
Sum of electronic and zero-point Energies -864.018469 Eh
Sum of electronic and thermal Energies -863.998923 Eh
Sum of electronic and thermal Enthalpies -863.997979 Eh
Sum of electronic and thermal Free Energies -864.071173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3204 -2.9380 0.4207 2.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8270 -110.2374 -113.0662 20.0896 -4.2301 -1.3163

Report data Creative Commons License
This HTML file Creative Commons License