GENERAL INFO

Title: 000293510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.317865601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0796 -3.0957 1.6983 4.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3877 -101.5549 -110.9426 12.5786 -8.8270 3.0225

JOB |

Energies

Energy Value Units
SCF Done: -767.317886370 Eh
Zero-point correction 0.323089 Eh
Thermal correction to Energy 0.339812 Eh
Thermal correction to Enthalpy 0.340757 Eh
Thermal correction to Gibbs Free Energy 0.278820 Eh
Sum of electronic and zero-point Energies -766.994798 Eh
Sum of electronic and thermal Energies -766.978074 Eh
Sum of electronic and thermal Enthalpies -766.977130 Eh
Sum of electronic and thermal Free Energies -767.039066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0038 -3.1400 1.7080 4.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6756 -102.2660 -110.8621 12.1881 -8.7560 3.1444

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