GENERAL INFO

Title: 000294582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.773643316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9730 -3.5297 0.3534 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4622 -103.8009 -87.6241 6.7602 1.2143 0.5754

JOB |

Energies

Energy Value Units
SCF Done: -745.773619204 Eh
Zero-point correction 0.249223 Eh
Thermal correction to Energy 0.265770 Eh
Thermal correction to Enthalpy 0.266714 Eh
Thermal correction to Gibbs Free Energy 0.200988 Eh
Sum of electronic and zero-point Energies -745.524396 Eh
Sum of electronic and thermal Energies -745.507849 Eh
Sum of electronic and thermal Enthalpies -745.506905 Eh
Sum of electronic and thermal Free Energies -745.572631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 -3.4519 0.8083 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2838 -103.3107 -88.0380 6.4058 1.0625 3.8087

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