GENERAL INFO

Title: 000169592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102770
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: -747.949444973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0378 0.2693 0.8964 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2422 -113.7603 -93.5668 -7.4149 -0.0053 -4.4812

JOB |

Energies

Energy Value Units
SCF Done: -747.949413507 Eh
Zero-point correction 0.279265 Eh
Thermal correction to Energy 0.296200 Eh
Thermal correction to Enthalpy 0.297144 Eh
Thermal correction to Gibbs Free Energy 0.232069 Eh
Sum of electronic and zero-point Energies -747.670148 Eh
Sum of electronic and thermal Energies -747.653214 Eh
Sum of electronic and thermal Enthalpies -747.652270 Eh
Sum of electronic and thermal Free Energies -747.717345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0417 -0.4697 0.7997 2.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1721 -114.8050 -92.5831 -6.9703 -1.7940 -1.2093

Report data Creative Commons License
This HTML file Creative Commons License