GENERAL INFO

Title: 000152055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.724712034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9046 -0.1231 -0.6452 2.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8139 -100.4144 -95.9582 -21.8697 4.3078 1.8913

JOB |

Energies

Energy Value Units
SCF Done: -745.724692173 Eh
Zero-point correction 0.247977 Eh
Thermal correction to Energy 0.264522 Eh
Thermal correction to Enthalpy 0.265466 Eh
Thermal correction to Gibbs Free Energy 0.201299 Eh
Sum of electronic and zero-point Energies -745.476716 Eh
Sum of electronic and thermal Energies -745.460170 Eh
Sum of electronic and thermal Enthalpies -745.459226 Eh
Sum of electronic and thermal Free Energies -745.523393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9144 0.1504 0.5931 2.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4088 -100.9456 -96.0171 21.6900 -4.0171 2.3274

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