GENERAL INFO

Title: 000214380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128029
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: -745.784615255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 -0.6031 -2.9308 3.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4429 -94.8745 -98.6473 15.4994 10.5189 -2.2901

JOB |

Energies

Energy Value Units
SCF Done: -745.784619832 Eh
Zero-point correction 0.246690 Eh
Thermal correction to Energy 0.264050 Eh
Thermal correction to Enthalpy 0.264995 Eh
Thermal correction to Gibbs Free Energy 0.200493 Eh
Sum of electronic and zero-point Energies -745.537930 Eh
Sum of electronic and thermal Energies -745.520569 Eh
Sum of electronic and thermal Enthalpies -745.519625 Eh
Sum of electronic and thermal Free Energies -745.584127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 0.6944 -2.9247 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0944 -91.1096 -98.9637 17.1927 -10.5008 1.2485

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