GENERAL INFO

Title: 000107537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 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: -911.069964892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5581 -2.0007 -1.6615 3.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2991 -114.6131 -121.6954 -0.4333 0.1720 -2.6696

JOB |

Energies

Energy Value Units
SCF Done: -911.069944259 Eh
Zero-point correction 0.267074 Eh
Thermal correction to Energy 0.284959 Eh
Thermal correction to Enthalpy 0.285903 Eh
Thermal correction to Gibbs Free Energy 0.218510 Eh
Sum of electronic and zero-point Energies -910.802870 Eh
Sum of electronic and thermal Energies -910.784986 Eh
Sum of electronic and thermal Enthalpies -910.784041 Eh
Sum of electronic and thermal Free Energies -910.851435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6035 2.3202 1.0706 3.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3518 -116.4968 -119.9728 0.8068 0.1765 -4.0733

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