GENERAL INFO

Title: 000299791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187798
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: -745.751298461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4490 1.8439 0.9243 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0868 -92.2611 -98.3418 16.6022 4.4984 -7.2927

JOB |

Energies

Energy Value Units
SCF Done: -745.751277432 Eh
Zero-point correction 0.248965 Eh
Thermal correction to Energy 0.265148 Eh
Thermal correction to Enthalpy 0.266092 Eh
Thermal correction to Gibbs Free Energy 0.201596 Eh
Sum of electronic and zero-point Energies -745.502313 Eh
Sum of electronic and thermal Energies -745.486130 Eh
Sum of electronic and thermal Enthalpies -745.485186 Eh
Sum of electronic and thermal Free Energies -745.549681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4268 1.9415 0.8267 4.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2567 -93.0598 -98.2547 17.0373 4.7744 -7.1660

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