GENERAL INFO

Title: 000124522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -821.837561523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3296 -1.8701 0.1082 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0407 -83.1236 -109.3405 13.8089 8.0272 -4.6448

JOB |

Energies

Energy Value Units
SCF Done: -821.837560254 Eh
Zero-point correction 0.261044 Eh
Thermal correction to Energy 0.277950 Eh
Thermal correction to Enthalpy 0.278894 Eh
Thermal correction to Gibbs Free Energy 0.216168 Eh
Sum of electronic and zero-point Energies -821.576516 Eh
Sum of electronic and thermal Energies -821.559611 Eh
Sum of electronic and thermal Enthalpies -821.558666 Eh
Sum of electronic and thermal Free Energies -821.621392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 1.8871 0.0912 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2022 -84.7671 -109.5804 14.5229 -7.7132 5.0863

Report data Creative Commons License
This HTML file Creative Commons License