GENERAL INFO

Title: 000198376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -780.839895499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0638 2.3128 -0.3363 3.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4766 -110.9618 -96.2661 11.4679 -2.9320 -1.7955

JOB |

Energies

Energy Value Units
SCF Done: -780.839841668 Eh
Zero-point correction 0.260925 Eh
Thermal correction to Energy 0.277606 Eh
Thermal correction to Enthalpy 0.278550 Eh
Thermal correction to Gibbs Free Energy 0.214827 Eh
Sum of electronic and zero-point Energies -780.578916 Eh
Sum of electronic and thermal Energies -780.562236 Eh
Sum of electronic and thermal Enthalpies -780.561291 Eh
Sum of electronic and thermal Free Energies -780.625014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1193 -1.3473 1.8181 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1493 -97.3138 -110.3693 7.8653 -7.2707 4.8793

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