GENERAL INFO

Title: 000158223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 3
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: -976.451445023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2335 -2.2319 -0.6974 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7608 -119.1250 -126.7345 4.8441 -3.9939 -2.8625

JOB |

Energies

Energy Value Units
SCF Done: -976.451520766 Eh
Zero-point correction 0.331745 Eh
Thermal correction to Energy 0.351163 Eh
Thermal correction to Enthalpy 0.352107 Eh
Thermal correction to Gibbs Free Energy 0.285046 Eh
Sum of electronic and zero-point Energies -976.119776 Eh
Sum of electronic and thermal Energies -976.100358 Eh
Sum of electronic and thermal Enthalpies -976.099414 Eh
Sum of electronic and thermal Free Energies -976.166475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4761 -2.0803 0.6946 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1448 -120.1264 -126.6614 -4.9007 -4.3905 2.4483

Report data Creative Commons License
This HTML file Creative Commons License