GENERAL INFO

Title: 000282743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.857783109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1260 -3.5527 -1.0122 3.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6235 -97.6810 -108.2156 -17.6759 -4.2540 -2.3046

JOB |

Energies

Energy Value Units
SCF Done: -821.857778285 Eh
Zero-point correction 0.260213 Eh
Thermal correction to Energy 0.277036 Eh
Thermal correction to Enthalpy 0.277981 Eh
Thermal correction to Gibbs Free Energy 0.215421 Eh
Sum of electronic and zero-point Energies -821.597565 Eh
Sum of electronic and thermal Energies -821.580742 Eh
Sum of electronic and thermal Enthalpies -821.579798 Eh
Sum of electronic and thermal Free Energies -821.642357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1025 -3.6330 0.7065 3.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4020 -98.5554 -107.7337 17.9903 -2.7120 3.1601

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