GENERAL INFO

Title: 000036835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23554
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: -690.023000774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0520 3.8254 1.0244 4.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1898 -94.2356 -99.3160 1.5803 -0.1747 1.7313

JOB |

Energies

Energy Value Units
SCF Done: -690.022998127 Eh
Zero-point correction 0.288157 Eh
Thermal correction to Energy 0.303436 Eh
Thermal correction to Enthalpy 0.304380 Eh
Thermal correction to Gibbs Free Energy 0.245379 Eh
Sum of electronic and zero-point Energies -689.734841 Eh
Sum of electronic and thermal Energies -689.719563 Eh
Sum of electronic and thermal Enthalpies -689.718618 Eh
Sum of electronic and thermal Free Energies -689.777619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0719 3.8023 1.0502 4.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1883 -94.3468 -99.2829 0.8647 -0.3091 1.7744

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