GENERAL INFO

Title: 000145535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -671.549578908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8798 -0.4065 -1.1151 1.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5285 -94.0533 -95.9909 -8.4394 3.2172 4.9393

JOB |

Energies

Energy Value Units
SCF Done: -671.549578890 Eh
Zero-point correction 0.253650 Eh
Thermal correction to Energy 0.268366 Eh
Thermal correction to Enthalpy 0.269310 Eh
Thermal correction to Gibbs Free Energy 0.209792 Eh
Sum of electronic and zero-point Energies -671.295929 Eh
Sum of electronic and thermal Energies -671.281213 Eh
Sum of electronic and thermal Enthalpies -671.280269 Eh
Sum of electronic and thermal Free Energies -671.339787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8811 0.4378 1.1022 1.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8190 -93.7870 -96.3075 8.4892 -3.2981 4.7920

Report data Creative Commons License
This HTML file Creative Commons License