GENERAL INFO

Title: 000227943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142771
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: -745.782338474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9127 0.8834 -4.1145 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3268 -93.9015 -98.8903 -4.0047 13.4071 0.9140

JOB |

Energies

Energy Value Units
SCF Done: -745.782336327 Eh
Zero-point correction 0.249690 Eh
Thermal correction to Energy 0.265963 Eh
Thermal correction to Enthalpy 0.266907 Eh
Thermal correction to Gibbs Free Energy 0.202112 Eh
Sum of electronic and zero-point Energies -745.532646 Eh
Sum of electronic and thermal Energies -745.516373 Eh
Sum of electronic and thermal Enthalpies -745.515429 Eh
Sum of electronic and thermal Free Energies -745.580225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0088 0.8003 -4.1090 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9435 -93.8306 -99.8110 -3.6553 12.6355 0.8617

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