GENERAL INFO

Title: 000007050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -747.921932898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7132 4.9323 -0.4882 8.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8147 -101.9634 -104.1915 -20.5972 1.9174 -0.4150

JOB |

Energies

Energy Value Units
SCF Done: -747.921918178 Eh
Zero-point correction 0.279409 Eh
Thermal correction to Energy 0.296029 Eh
Thermal correction to Enthalpy 0.296974 Eh
Thermal correction to Gibbs Free Energy 0.235407 Eh
Sum of electronic and zero-point Energies -747.642509 Eh
Sum of electronic and thermal Energies -747.625889 Eh
Sum of electronic and thermal Enthalpies -747.624944 Eh
Sum of electronic and thermal Free Energies -747.686512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6248 -5.0066 0.8231 8.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8822 -102.6150 -104.2722 21.0288 -2.9882 -0.0418

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