GENERAL INFO

Title: 000228407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.770040210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4437 0.3214 1.2670 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3827 -95.5904 -99.3575 -0.4324 -1.1774 -2.5558

JOB |

Energies

Energy Value Units
SCF Done: -783.770039751 Eh
Zero-point correction 0.256683 Eh
Thermal correction to Energy 0.272008 Eh
Thermal correction to Enthalpy 0.272952 Eh
Thermal correction to Gibbs Free Energy 0.213944 Eh
Sum of electronic and zero-point Energies -783.513357 Eh
Sum of electronic and thermal Energies -783.498032 Eh
Sum of electronic and thermal Enthalpies -783.497088 Eh
Sum of electronic and thermal Free Energies -783.556096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4373 -0.3852 1.2564 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0826 -95.7331 -99.2011 -0.3621 0.9861 2.6433

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