GENERAL INFO

Title: 000271096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4
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: -758.615114357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2278 -2.7428 -0.0004 4.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3445 -108.1599 -90.4963 13.1256 0.0104 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -758.615119656 Eh
Zero-point correction 0.230887 Eh
Thermal correction to Energy 0.244113 Eh
Thermal correction to Enthalpy 0.245057 Eh
Thermal correction to Gibbs Free Energy 0.190388 Eh
Sum of electronic and zero-point Energies -758.384232 Eh
Sum of electronic and thermal Energies -758.371007 Eh
Sum of electronic and thermal Enthalpies -758.370063 Eh
Sum of electronic and thermal Free Energies -758.424731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0765 -2.9117 -0.0009 4.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2956 -109.4326 -90.4958 12.4671 0.0090 0.0037

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