GENERAL INFO

Title: 000055155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -747.911039118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 -1.0216 -2.7413 3.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0257 -104.8798 -103.1113 4.1624 -9.6634 -3.1084

JOB |

Energies

Energy Value Units
SCF Done: -747.911053662 Eh
Zero-point correction 0.280331 Eh
Thermal correction to Energy 0.296838 Eh
Thermal correction to Enthalpy 0.297782 Eh
Thermal correction to Gibbs Free Energy 0.233490 Eh
Sum of electronic and zero-point Energies -747.630722 Eh
Sum of electronic and thermal Energies -747.614216 Eh
Sum of electronic and thermal Enthalpies -747.613272 Eh
Sum of electronic and thermal Free Energies -747.677564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8163 -2.8963 0.1845 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2176 -105.5737 -102.7603 -6.7957 -7.3260 3.2417

Report data Creative Commons License
This HTML file Creative Commons License