GENERAL INFO

Title: 000257059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162101
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: -690.012372102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2107 -4.1868 -0.0337 5.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1576 -101.5746 -82.7169 -15.9521 -0.0212 -0.1429

JOB |

Energies

Energy Value Units
SCF Done: -690.012176467 Eh
Zero-point correction 0.288624 Eh
Thermal correction to Energy 0.303929 Eh
Thermal correction to Enthalpy 0.304873 Eh
Thermal correction to Gibbs Free Energy 0.246106 Eh
Sum of electronic and zero-point Energies -689.723552 Eh
Sum of electronic and thermal Energies -689.708247 Eh
Sum of electronic and thermal Enthalpies -689.707303 Eh
Sum of electronic and thermal Free Energies -689.766071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6022 3.8545 0.0008 5.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0389 -99.1425 -82.7167 15.0190 0.0362 -0.0100

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