GENERAL INFO

Title: 000065516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.480670124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9297 3.2400 -1.2491 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6048 -76.5899 -92.2833 2.9439 7.6751 4.5245

JOB |

Energies

Energy Value Units
SCF Done: -749.480597574 Eh
Zero-point correction 0.316501 Eh
Thermal correction to Energy 0.332332 Eh
Thermal correction to Enthalpy 0.333276 Eh
Thermal correction to Gibbs Free Energy 0.272345 Eh
Sum of electronic and zero-point Energies -749.164096 Eh
Sum of electronic and thermal Energies -749.148266 Eh
Sum of electronic and thermal Enthalpies -749.147321 Eh
Sum of electronic and thermal Free Energies -749.208252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5264 -2.9481 1.5393 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9990 -76.3188 -93.0658 -3.7583 -7.1928 2.7821

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