GENERAL INFO

Title: 000013798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -767.233904333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9030 3.1440 0.8542 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4306 -108.5080 -109.5098 -1.6754 -3.0685 3.7824

JOB |

Energies

Energy Value Units
SCF Done: -767.233870665 Eh
Zero-point correction 0.318455 Eh
Thermal correction to Energy 0.336750 Eh
Thermal correction to Enthalpy 0.337695 Eh
Thermal correction to Gibbs Free Energy 0.268049 Eh
Sum of electronic and zero-point Energies -766.915416 Eh
Sum of electronic and thermal Energies -766.897120 Eh
Sum of electronic and thermal Enthalpies -766.896176 Eh
Sum of electronic and thermal Free Energies -766.965822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8256 3.2044 0.6891 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7019 -105.8574 -112.6260 3.3899 -1.5107 -2.1583

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