GENERAL INFO

Title: 000280288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.943063370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4436 2.2502 -2.8201 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3573 -115.9599 -94.0281 -24.2266 8.4057 -3.6580

JOB |

Energies

Energy Value Units
SCF Done: -780.943070290 Eh
Zero-point correction 0.265510 Eh
Thermal correction to Energy 0.281642 Eh
Thermal correction to Enthalpy 0.282586 Eh
Thermal correction to Gibbs Free Energy 0.219197 Eh
Sum of electronic and zero-point Energies -780.677560 Eh
Sum of electronic and thermal Energies -780.661428 Eh
Sum of electronic and thermal Enthalpies -780.660484 Eh
Sum of electronic and thermal Free Energies -780.723873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2490 -3.4706 1.6305 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4771 -114.1646 -99.3236 24.0119 0.7200 -11.4668

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