GENERAL INFO

Title: 000005687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 3
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: -1007.31614287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5132 5.0317 1.2939 5.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9400 -119.0383 -131.0432 -10.7233 -5.6921 -1.0101

JOB |

Energies

Energy Value Units
SCF Done: -1007.31616437 Eh
Zero-point correction 0.282673 Eh
Thermal correction to Energy 0.302500 Eh
Thermal correction to Enthalpy 0.303444 Eh
Thermal correction to Gibbs Free Energy 0.233612 Eh
Sum of electronic and zero-point Energies -1007.033491 Eh
Sum of electronic and thermal Energies -1007.013665 Eh
Sum of electronic and thermal Enthalpies -1007.012720 Eh
Sum of electronic and thermal Free Energies -1007.082552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7425 -5.0682 0.3141 5.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3040 -121.6377 -130.0030 -11.4960 3.5693 2.8155

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