GENERAL INFO

Title: 000242785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O
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: -782.122023546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6140 -2.4947 -2.1674 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0607 -111.7506 -102.2092 -8.9286 -13.5243 -5.3190

JOB |

Energies

Energy Value Units
SCF Done: -782.122063764 Eh
Zero-point correction 0.287177 Eh
Thermal correction to Energy 0.304150 Eh
Thermal correction to Enthalpy 0.305094 Eh
Thermal correction to Gibbs Free Energy 0.240968 Eh
Sum of electronic and zero-point Energies -781.834887 Eh
Sum of electronic and thermal Energies -781.817914 Eh
Sum of electronic and thermal Enthalpies -781.816970 Eh
Sum of electronic and thermal Free Energies -781.881096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7977 -3.1970 -0.2703 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9163 -113.8963 -101.8445 15.9261 -2.4621 -5.9471

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