GENERAL INFO

Title: 000087832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -710.815479166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3240 1.6861 -0.0025 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5428 -100.3804 -104.5581 -3.9284 0.0045 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -710.815470579 Eh
Zero-point correction 0.284627 Eh
Thermal correction to Energy 0.298953 Eh
Thermal correction to Enthalpy 0.299897 Eh
Thermal correction to Gibbs Free Energy 0.242074 Eh
Sum of electronic and zero-point Energies -710.530843 Eh
Sum of electronic and thermal Energies -710.516518 Eh
Sum of electronic and thermal Enthalpies -710.515574 Eh
Sum of electronic and thermal Free Energies -710.573396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3025 -1.6900 0.0014 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3498 -100.6514 -104.5582 -3.4740 -0.0011 0.0026

Report data Creative Commons License
This HTML file Creative Commons License