GENERAL INFO

Title: 000276252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.931829275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5241 3.0521 0.2280 3.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1361 -99.8015 -116.4957 -9.0877 -0.4143 -1.0915

JOB |

Energies

Energy Value Units
SCF Done: -859.931826943 Eh
Zero-point correction 0.267684 Eh
Thermal correction to Energy 0.285183 Eh
Thermal correction to Enthalpy 0.286127 Eh
Thermal correction to Gibbs Free Energy 0.220943 Eh
Sum of electronic and zero-point Energies -859.664142 Eh
Sum of electronic and thermal Energies -859.646644 Eh
Sum of electronic and thermal Enthalpies -859.645700 Eh
Sum of electronic and thermal Free Energies -859.710884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4581 3.0851 -0.2154 3.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1832 -100.1229 -116.5136 9.1199 -1.2631 1.1131

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