GENERAL INFO

Title: 000121173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92605
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: -689.993346008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9411 0.8545 3.1878 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8759 -92.9313 -101.1844 -4.5363 7.6227 -3.6519

JOB |

Energies

Energy Value Units
SCF Done: -689.993399698 Eh
Zero-point correction 0.287807 Eh
Thermal correction to Energy 0.303566 Eh
Thermal correction to Enthalpy 0.304510 Eh
Thermal correction to Gibbs Free Energy 0.244089 Eh
Sum of electronic and zero-point Energies -689.705593 Eh
Sum of electronic and thermal Energies -689.689834 Eh
Sum of electronic and thermal Enthalpies -689.688890 Eh
Sum of electronic and thermal Free Energies -689.749311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7291 2.2400 2.4958 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6042 -95.9769 -100.0178 -6.2175 0.0625 -5.4829

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