GENERAL INFO

Title: 000257396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161886
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: -821.826396858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7374 1.2385 0.8274 4.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5610 -105.3235 -123.4104 5.8741 -4.2760 4.3811

JOB |

Energies

Energy Value Units
SCF Done: -821.826410748 Eh
Zero-point correction 0.257762 Eh
Thermal correction to Energy 0.276422 Eh
Thermal correction to Enthalpy 0.277366 Eh
Thermal correction to Gibbs Free Energy 0.207902 Eh
Sum of electronic and zero-point Energies -821.568649 Eh
Sum of electronic and thermal Energies -821.549989 Eh
Sum of electronic and thermal Enthalpies -821.549044 Eh
Sum of electronic and thermal Free Energies -821.618509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7223 -1.0884 1.0685 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0467 -121.1895 -105.6596 4.9152 4.4005 -7.5726

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