GENERAL INFO

Title: 000150072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -779.633113517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1123 1.3151 0.1384 6.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7243 -92.5814 -107.7831 4.4133 0.2516 -0.4852

JOB |

Energies

Energy Value Units
SCF Done: -779.633092513 Eh
Zero-point correction 0.236730 Eh
Thermal correction to Energy 0.253504 Eh
Thermal correction to Enthalpy 0.254448 Eh
Thermal correction to Gibbs Free Energy 0.190131 Eh
Sum of electronic and zero-point Energies -779.396362 Eh
Sum of electronic and thermal Energies -779.379588 Eh
Sum of electronic and thermal Enthalpies -779.378644 Eh
Sum of electronic and thermal Free Energies -779.442961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1677 1.0330 -0.0133 6.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1629 -92.2948 -107.7876 -3.2945 0.0385 0.0065

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