GENERAL INFO

Title: 000239299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O
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: -615.068397404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4569 -1.7377 0.2732 3.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0817 -89.0823 -85.9977 -0.5148 -1.0980 0.1766

JOB |

Energies

Energy Value Units
SCF Done: -615.068414215 Eh
Zero-point correction 0.300285 Eh
Thermal correction to Energy 0.314257 Eh
Thermal correction to Enthalpy 0.315201 Eh
Thermal correction to Gibbs Free Energy 0.258559 Eh
Sum of electronic and zero-point Energies -614.768129 Eh
Sum of electronic and thermal Energies -614.754157 Eh
Sum of electronic and thermal Enthalpies -614.753213 Eh
Sum of electronic and thermal Free Energies -614.809855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4557 -1.7175 0.3857 3.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2423 -89.0840 -86.0759 -0.0731 -1.7002 0.9209

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