GENERAL INFO

Title: 000056427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36479
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: -673.946528296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3258 2.8370 -0.4976 2.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4417 -101.5116 -96.9207 -0.2648 -1.1404 -1.0698

JOB |

Energies

Energy Value Units
SCF Done: -673.946627018 Eh
Zero-point correction 0.297792 Eh
Thermal correction to Energy 0.313627 Eh
Thermal correction to Enthalpy 0.314571 Eh
Thermal correction to Gibbs Free Energy 0.252960 Eh
Sum of electronic and zero-point Energies -673.648835 Eh
Sum of electronic and thermal Energies -673.633000 Eh
Sum of electronic and thermal Enthalpies -673.632056 Eh
Sum of electronic and thermal Free Energies -673.693667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3797 2.8012 0.6417 2.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2635 -101.9042 -96.8835 0.3375 -0.7265 0.7902

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