GENERAL INFO

Title: 000018524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -768.439511567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5379 0.7157 -0.0542 0.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8981 -109.9292 -103.9685 -13.0145 2.6033 6.5190

JOB |

Energies

Energy Value Units
SCF Done: -768.439537360 Eh
Zero-point correction 0.344858 Eh
Thermal correction to Energy 0.361472 Eh
Thermal correction to Enthalpy 0.362416 Eh
Thermal correction to Gibbs Free Energy 0.297981 Eh
Sum of electronic and zero-point Energies -768.094679 Eh
Sum of electronic and thermal Energies -768.078066 Eh
Sum of electronic and thermal Enthalpies -768.077121 Eh
Sum of electronic and thermal Free Energies -768.141556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5447 -0.6854 0.1965 0.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9404 -106.8763 -106.7872 12.0530 -5.1740 7.0305

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