GENERAL INFO

Title: 000271888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171685
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: -615.103511778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5517 -3.7170 -1.8539 4.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2280 -86.6391 -88.4233 -12.5444 -7.5888 -0.1536

JOB |

Energies

Energy Value Units
SCF Done: -615.103369732 Eh
Zero-point correction 0.298116 Eh
Thermal correction to Energy 0.313155 Eh
Thermal correction to Enthalpy 0.314099 Eh
Thermal correction to Gibbs Free Energy 0.256199 Eh
Sum of electronic and zero-point Energies -614.805253 Eh
Sum of electronic and thermal Energies -614.790215 Eh
Sum of electronic and thermal Enthalpies -614.789270 Eh
Sum of electronic and thermal Free Energies -614.847171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5367 4.0049 1.1078 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2906 -87.2123 -87.7489 13.6490 5.5227 0.1761

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