GENERAL INFO

Title: 000201828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121574
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: -671.554455148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2659 -2.4599 -0.3567 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2133 -103.5426 -88.8495 3.5602 1.5940 0.6709

JOB |

Energies

Energy Value Units
SCF Done: -671.554433521 Eh
Zero-point correction 0.254197 Eh
Thermal correction to Energy 0.268571 Eh
Thermal correction to Enthalpy 0.269515 Eh
Thermal correction to Gibbs Free Energy 0.212600 Eh
Sum of electronic and zero-point Energies -671.300237 Eh
Sum of electronic and thermal Energies -671.285863 Eh
Sum of electronic and thermal Enthalpies -671.284918 Eh
Sum of electronic and thermal Free Energies -671.341834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1832 -2.2831 0.9991 2.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8891 -98.6403 -93.4466 3.1897 -0.4490 6.5807

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