GENERAL INFO

Title: 000282838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.737555153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 -0.8206 0.8389 1.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4362 -98.0835 -99.2683 -4.9955 0.8683 0.1839

JOB |

Energies

Energy Value Units
SCF Done: -746.737534756 Eh
Zero-point correction 0.257020 Eh
Thermal correction to Energy 0.272055 Eh
Thermal correction to Enthalpy 0.273000 Eh
Thermal correction to Gibbs Free Energy 0.213761 Eh
Sum of electronic and zero-point Energies -746.480515 Eh
Sum of electronic and thermal Energies -746.465479 Eh
Sum of electronic and thermal Enthalpies -746.464535 Eh
Sum of electronic and thermal Free Energies -746.523774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1513 0.9513 -0.6912 1.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6580 -97.9803 -99.0836 5.8257 -0.0255 0.3841

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