GENERAL INFO

Title: 000003293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 1
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: -673.949448601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9958 1.6322 0.0105 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7687 -87.8670 -101.4522 3.2953 -0.3795 -0.3071

JOB |

Energies

Energy Value Units
SCF Done: -673.949465235 Eh
Zero-point correction 0.295866 Eh
Thermal correction to Energy 0.311612 Eh
Thermal correction to Enthalpy 0.312556 Eh
Thermal correction to Gibbs Free Energy 0.254277 Eh
Sum of electronic and zero-point Energies -673.653599 Eh
Sum of electronic and thermal Energies -673.637853 Eh
Sum of electronic and thermal Enthalpies -673.636909 Eh
Sum of electronic and thermal Free Energies -673.695188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0236 -1.6150 0.0003 1.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8468 -87.7202 -101.4616 3.3875 0.0270 -0.0069

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