GENERAL INFO

Title: 000053268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -672.801224749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3444 -0.1334 -3.1133 4.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7326 -88.4795 -94.7130 -1.9237 -11.6396 -1.7056

JOB |

Energies

Energy Value Units
SCF Done: -672.801212990 Eh
Zero-point correction 0.278017 Eh
Thermal correction to Energy 0.292634 Eh
Thermal correction to Enthalpy 0.293578 Eh
Thermal correction to Gibbs Free Energy 0.234904 Eh
Sum of electronic and zero-point Energies -672.523196 Eh
Sum of electronic and thermal Energies -672.508579 Eh
Sum of electronic and thermal Enthalpies -672.507635 Eh
Sum of electronic and thermal Free Energies -672.566309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3037 0.0721 3.1585 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0600 -88.4130 -95.3073 1.6570 11.7269 -1.6097

Report data Creative Commons License
This HTML file Creative Commons License