GENERAL INFO

Title: 000095767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60666
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: -671.540910194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9194 -0.3370 -0.3448 1.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6785 -80.4306 -96.7101 7.0101 1.1052 2.5915

JOB |

Energies

Energy Value Units
SCF Done: -671.540879765 Eh
Zero-point correction 0.253850 Eh
Thermal correction to Energy 0.268165 Eh
Thermal correction to Enthalpy 0.269109 Eh
Thermal correction to Gibbs Free Energy 0.208050 Eh
Sum of electronic and zero-point Energies -671.287030 Eh
Sum of electronic and thermal Energies -671.272715 Eh
Sum of electronic and thermal Enthalpies -671.271770 Eh
Sum of electronic and thermal Free Energies -671.332830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9272 0.4415 -0.1527 1.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0150 -80.5812 -97.0674 7.4700 0.3403 1.1561

Report data Creative Commons License
This HTML file Creative Commons License