GENERAL INFO

Title: 000220678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.829943437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8324 -0.6822 1.0437 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3921 -101.7061 -122.9468 -6.9002 -6.6950 -8.6807

JOB |

Energies

Energy Value Units
SCF Done: -821.829920392 Eh
Zero-point correction 0.256480 Eh
Thermal correction to Energy 0.274860 Eh
Thermal correction to Enthalpy 0.275804 Eh
Thermal correction to Gibbs Free Energy 0.207353 Eh
Sum of electronic and zero-point Energies -821.573440 Eh
Sum of electronic and thermal Energies -821.555061 Eh
Sum of electronic and thermal Enthalpies -821.554117 Eh
Sum of electronic and thermal Free Energies -821.622568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7191 -1.4635 -0.1980 3.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5380 -109.8019 -114.3345 5.0303 -7.8562 13.7352

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