GENERAL INFO

Title: 000268988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163975
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: -746.744438820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1267 3.3374 -2.1069 5.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7898 -108.7603 -99.9073 21.9784 -12.9637 1.7592

JOB |

Energies

Energy Value Units
SCF Done: -746.744445264 Eh
Zero-point correction 0.256804 Eh
Thermal correction to Energy 0.273131 Eh
Thermal correction to Enthalpy 0.274075 Eh
Thermal correction to Gibbs Free Energy 0.211109 Eh
Sum of electronic and zero-point Energies -746.487641 Eh
Sum of electronic and thermal Energies -746.471314 Eh
Sum of electronic and thermal Enthalpies -746.470370 Eh
Sum of electronic and thermal Free Energies -746.533336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9534 -3.8767 1.2663 5.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7263 -106.2927 -100.2851 -26.0651 8.5961 0.6157

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