GENERAL INFO

Title: 000223622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131648
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: -767.284268691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3331 0.8399 -2.8178 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0923 -101.2678 -113.9956 -3.5280 0.5892 -0.3658

JOB |

Energies

Energy Value Units
SCF Done: -767.284254902 Eh
Zero-point correction 0.320226 Eh
Thermal correction to Energy 0.337612 Eh
Thermal correction to Enthalpy 0.338556 Eh
Thermal correction to Gibbs Free Energy 0.274148 Eh
Sum of electronic and zero-point Energies -766.964029 Eh
Sum of electronic and thermal Energies -766.946643 Eh
Sum of electronic and thermal Enthalpies -766.945699 Eh
Sum of electronic and thermal Free Energies -767.010107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3434 -1.4456 2.5592 2.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4855 -102.0438 -113.8029 2.1671 -0.1797 2.1884

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