GENERAL INFO

Title: 000161154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -749.087339504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 0.9684 3.0759 3.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1985 -108.8740 -102.7403 2.6957 -0.8963 -3.8258

JOB |

Energies

Energy Value Units
SCF Done: -749.087333389 Eh
Zero-point correction 0.302717 Eh
Thermal correction to Energy 0.319255 Eh
Thermal correction to Enthalpy 0.320199 Eh
Thermal correction to Gibbs Free Energy 0.258810 Eh
Sum of electronic and zero-point Energies -748.784616 Eh
Sum of electronic and thermal Energies -748.768079 Eh
Sum of electronic and thermal Enthalpies -748.767135 Eh
Sum of electronic and thermal Free Energies -748.828523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9204 -0.8089 -3.1468 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9164 -108.6937 -102.9565 -1.6968 -0.0728 -3.8173

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