GENERAL INFO

Title: 000121483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -789.468196886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 2.8173 -0.2629 2.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5392 -121.8652 -101.8461 8.1890 0.5824 -1.1469

JOB |

Energies

Energy Value Units
SCF Done: -789.468163731 Eh
Zero-point correction 0.351271 Eh
Thermal correction to Energy 0.370317 Eh
Thermal correction to Enthalpy 0.371262 Eh
Thermal correction to Gibbs Free Energy 0.302111 Eh
Sum of electronic and zero-point Energies -789.116893 Eh
Sum of electronic and thermal Energies -789.097846 Eh
Sum of electronic and thermal Enthalpies -789.096902 Eh
Sum of electronic and thermal Free Energies -789.166052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 -2.7322 0.2189 2.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8341 -124.1250 -101.7498 -5.3608 -0.0888 -0.1481

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