GENERAL INFO

Title: 000032151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19751
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: -747.863214796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0510 0.3841 0.4432 1.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6169 -95.7832 -102.9015 4.7455 -1.6875 4.9076

JOB |

Energies

Energy Value Units
SCF Done: -747.863159877 Eh
Zero-point correction 0.278383 Eh
Thermal correction to Energy 0.295386 Eh
Thermal correction to Enthalpy 0.296330 Eh
Thermal correction to Gibbs Free Energy 0.234461 Eh
Sum of electronic and zero-point Energies -747.584777 Eh
Sum of electronic and thermal Energies -747.567774 Eh
Sum of electronic and thermal Enthalpies -747.566830 Eh
Sum of electronic and thermal Free Energies -747.628699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 -0.4007 0.4590 1.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2100 -95.1269 -103.9492 3.8676 0.7085 -4.3324

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