GENERAL INFO

Title: 000170370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102449
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: -746.708299443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5960 -2.2613 -1.9025 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0697 -97.5376 -103.6602 15.3226 -10.3148 1.9975

JOB |

Energies

Energy Value Units
SCF Done: -746.708349616 Eh
Zero-point correction 0.254463 Eh
Thermal correction to Energy 0.270454 Eh
Thermal correction to Enthalpy 0.271398 Eh
Thermal correction to Gibbs Free Energy 0.211334 Eh
Sum of electronic and zero-point Energies -746.453886 Eh
Sum of electronic and thermal Energies -746.437896 Eh
Sum of electronic and thermal Enthalpies -746.436951 Eh
Sum of electronic and thermal Free Energies -746.497015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5536 2.0239 2.2029 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8353 -98.4028 -103.6356 -16.2160 8.2174 2.5811

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