GENERAL INFO

Title: 000268967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163995
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: -821.904368777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3639 4.8590 -1.1990 7.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5242 -117.2860 -104.4611 -8.4297 7.2510 2.7769

JOB |

Energies

Energy Value Units
SCF Done: -821.904311644 Eh
Zero-point correction 0.261707 Eh
Thermal correction to Energy 0.278900 Eh
Thermal correction to Enthalpy 0.279844 Eh
Thermal correction to Gibbs Free Energy 0.214142 Eh
Sum of electronic and zero-point Energies -821.642605 Eh
Sum of electronic and thermal Energies -821.625411 Eh
Sum of electronic and thermal Enthalpies -821.624467 Eh
Sum of electronic and thermal Free Energies -821.690169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6626 -4.5304 -1.1118 7.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8239 -114.7117 -106.0986 13.4961 2.2923 -4.3686

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