GENERAL INFO

Title: 000003704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1771
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: -747.862279680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6904 -1.2225 -0.9387 2.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5265 -94.5704 -102.7567 -3.5587 -3.7552 0.3012

JOB |

Energies

Energy Value Units
SCF Done: -747.862323237 Eh
Zero-point correction 0.282116 Eh
Thermal correction to Energy 0.296936 Eh
Thermal correction to Enthalpy 0.297880 Eh
Thermal correction to Gibbs Free Energy 0.239263 Eh
Sum of electronic and zero-point Energies -747.580208 Eh
Sum of electronic and thermal Energies -747.565387 Eh
Sum of electronic and thermal Enthalpies -747.564443 Eh
Sum of electronic and thermal Free Energies -747.623060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7232 1.1323 0.9900 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8975 -94.7804 -102.9289 2.9568 3.3667 0.7419

Report data Creative Commons License
This HTML file Creative Commons License