GENERAL INFO

Title: 000113768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.440683321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9796 -2.1741 0.0440 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9488 -99.1368 -111.1209 3.7770 -1.3925 0.1211

JOB |

Energies

Energy Value Units
SCF Done: -752.440722291 Eh
Zero-point correction 0.358006 Eh
Thermal correction to Energy 0.374398 Eh
Thermal correction to Enthalpy 0.375342 Eh
Thermal correction to Gibbs Free Energy 0.314520 Eh
Sum of electronic and zero-point Energies -752.082716 Eh
Sum of electronic and thermal Energies -752.066325 Eh
Sum of electronic and thermal Enthalpies -752.065380 Eh
Sum of electronic and thermal Free Energies -752.126202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0332 2.1381 -0.2260 2.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5453 -99.6655 -111.0617 -3.8650 1.7319 -0.8233

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