GENERAL INFO

Title: 000288821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.227330702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6826 1.3846 -1.3780 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0241 -109.0742 -102.4274 11.4129 -1.9071 1.6031

JOB |

Energies

Energy Value Units
SCF Done: -824.227331067 Eh
Zero-point correction 0.308044 Eh
Thermal correction to Energy 0.325318 Eh
Thermal correction to Enthalpy 0.326262 Eh
Thermal correction to Gibbs Free Energy 0.259534 Eh
Sum of electronic and zero-point Energies -823.919287 Eh
Sum of electronic and thermal Energies -823.902013 Eh
Sum of electronic and thermal Enthalpies -823.901069 Eh
Sum of electronic and thermal Free Energies -823.967797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8272 0.7516 -1.7415 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5914 -107.1055 -103.3989 9.9716 -5.1934 2.6557

Report data Creative Commons License
This HTML file Creative Commons License