GENERAL INFO

Title: 000114468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 1
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: -689.994960787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2826 3.9324 -0.1328 3.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1612 -104.7925 -89.0988 -11.5841 -3.4598 4.1943

JOB |

Energies

Energy Value Units
SCF Done: -689.994908130 Eh
Zero-point correction 0.289764 Eh
Thermal correction to Energy 0.304596 Eh
Thermal correction to Enthalpy 0.305540 Eh
Thermal correction to Gibbs Free Energy 0.245763 Eh
Sum of electronic and zero-point Energies -689.705144 Eh
Sum of electronic and thermal Energies -689.690312 Eh
Sum of electronic and thermal Enthalpies -689.689368 Eh
Sum of electronic and thermal Free Energies -689.749145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 -3.7691 1.1185 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1458 -101.6094 -92.2865 11.7044 0.5163 7.4381

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