GENERAL INFO

Title: 000298882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188524
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: -746.681773398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 -1.8518 -1.6558 2.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7553 -108.1864 -99.1922 -3.4916 -0.9801 -7.9081

JOB |

Energies

Energy Value Units
SCF Done: -746.681780071 Eh
Zero-point correction 0.254291 Eh
Thermal correction to Energy 0.271677 Eh
Thermal correction to Enthalpy 0.272621 Eh
Thermal correction to Gibbs Free Energy 0.205373 Eh
Sum of electronic and zero-point Energies -746.427489 Eh
Sum of electronic and thermal Energies -746.410103 Eh
Sum of electronic and thermal Enthalpies -746.409159 Eh
Sum of electronic and thermal Free Energies -746.476407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7795 -2.2411 1.0621 2.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5187 -111.7365 -95.5132 3.2396 -0.1760 4.0628

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