GENERAL INFO

Title: 000028922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22743
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: -821.875976676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3091 -4.1863 -1.0448 4.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7485 -107.8311 -111.4189 3.7268 8.4977 1.2581

JOB |

Energies

Energy Value Units
SCF Done: -821.875963364 Eh
Zero-point correction 0.261088 Eh
Thermal correction to Energy 0.278125 Eh
Thermal correction to Enthalpy 0.279069 Eh
Thermal correction to Gibbs Free Energy 0.215088 Eh
Sum of electronic and zero-point Energies -821.614875 Eh
Sum of electronic and thermal Energies -821.597838 Eh
Sum of electronic and thermal Enthalpies -821.596894 Eh
Sum of electronic and thermal Free Energies -821.660876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0244 -1.9415 4.0101 4.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9083 -111.3235 -110.7460 3.4910 5.7923 -1.5646

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