GENERAL INFO

Title: 000100527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2
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: -746.727098089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3083 5.3195 -0.3825 7.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4929 -106.1273 -102.0630 14.5955 -0.4560 1.0852

JOB |

Energies

Energy Value Units
SCF Done: -746.727099976 Eh
Zero-point correction 0.258527 Eh
Thermal correction to Energy 0.273846 Eh
Thermal correction to Enthalpy 0.274790 Eh
Thermal correction to Gibbs Free Energy 0.216056 Eh
Sum of electronic and zero-point Energies -746.468573 Eh
Sum of electronic and thermal Energies -746.453254 Eh
Sum of electronic and thermal Enthalpies -746.452310 Eh
Sum of electronic and thermal Free Energies -746.511044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2272 -5.4121 -0.0724 7.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8521 -106.7975 -101.9438 -14.5789 -0.4693 0.3843

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