GENERAL INFO

Title: 000258331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.995128281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -3.0542 -0.8412 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4621 -90.9043 -98.5060 14.0145 5.1211 1.3727

JOB |

Energies

Energy Value Units
SCF Done: -689.995106064 Eh
Zero-point correction 0.288032 Eh
Thermal correction to Energy 0.303286 Eh
Thermal correction to Enthalpy 0.304230 Eh
Thermal correction to Gibbs Free Energy 0.244968 Eh
Sum of electronic and zero-point Energies -689.707074 Eh
Sum of electronic and thermal Energies -689.691820 Eh
Sum of electronic and thermal Enthalpies -689.690876 Eh
Sum of electronic and thermal Free Energies -689.750138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1387 -3.0665 -0.7756 3.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2803 -90.8660 -98.4890 13.6465 4.6565 1.3527

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