GENERAL INFO

Title: 000237790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154148
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: -745.794081378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3991 -0.1725 -2.6219 4.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0169 -87.6724 -100.1469 1.7928 18.9348 2.0275

JOB |

Energies

Energy Value Units
SCF Done: -745.794084839 Eh
Zero-point correction 0.249360 Eh
Thermal correction to Energy 0.265741 Eh
Thermal correction to Enthalpy 0.266685 Eh
Thermal correction to Gibbs Free Energy 0.203570 Eh
Sum of electronic and zero-point Energies -745.544725 Eh
Sum of electronic and thermal Energies -745.528344 Eh
Sum of electronic and thermal Enthalpies -745.527400 Eh
Sum of electronic and thermal Free Energies -745.590515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1464 -1.8258 2.2860 4.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9676 -90.4973 -94.1127 -13.4743 13.4355 4.1208

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