GENERAL INFO

Title: 000121277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.351233376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6560 0.0581 -1.9090 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0796 -101.5141 -111.4582 0.7531 4.4171 -3.4645

JOB |

Energies

Energy Value Units
SCF Done: -788.351157216 Eh
Zero-point correction 0.329443 Eh
Thermal correction to Energy 0.346829 Eh
Thermal correction to Enthalpy 0.347773 Eh
Thermal correction to Gibbs Free Energy 0.283458 Eh
Sum of electronic and zero-point Energies -788.021714 Eh
Sum of electronic and thermal Energies -788.004328 Eh
Sum of electronic and thermal Enthalpies -788.003384 Eh
Sum of electronic and thermal Free Energies -788.067700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5950 -0.7794 -1.7651 2.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4475 -100.4890 -112.3964 -0.9849 -4.4417 -0.7363

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