GENERAL INFO

Title: 000280788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176346
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: -745.765940744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1246 -0.2443 0.1153 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5766 -91.7481 -95.8848 -9.0467 -1.6991 2.3734

JOB |

Energies

Energy Value Units
SCF Done: -745.765965057 Eh
Zero-point correction 0.248155 Eh
Thermal correction to Energy 0.264795 Eh
Thermal correction to Enthalpy 0.265739 Eh
Thermal correction to Gibbs Free Energy 0.201754 Eh
Sum of electronic and zero-point Energies -745.517810 Eh
Sum of electronic and thermal Energies -745.501171 Eh
Sum of electronic and thermal Enthalpies -745.500226 Eh
Sum of electronic and thermal Free Energies -745.564211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1362 -0.0121 -0.0109 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6754 -89.7276 -96.7521 8.6277 0.5265 -0.3646

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