GENERAL INFO

Title: 000294143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190237
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: -689.956843567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 -1.6683 1.3755 2.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8675 -94.8503 -98.7544 -3.6142 4.9304 -2.3871

JOB |

Energies

Energy Value Units
SCF Done: -689.956851934 Eh
Zero-point correction 0.285847 Eh
Thermal correction to Energy 0.301941 Eh
Thermal correction to Enthalpy 0.302885 Eh
Thermal correction to Gibbs Free Energy 0.239764 Eh
Sum of electronic and zero-point Energies -689.671005 Eh
Sum of electronic and thermal Energies -689.654911 Eh
Sum of electronic and thermal Enthalpies -689.653967 Eh
Sum of electronic and thermal Free Energies -689.717088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5517 1.8333 -1.1431 2.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1516 -94.4312 -99.1315 4.6878 -4.6499 -1.8947

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