GENERAL INFO

Title: 000065106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 4
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: -989.430028022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8459 1.5054 0.0011 2.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1833 -113.5120 -148.0000 0.8986 0.1498 -0.0579

JOB |

Energies

Energy Value Units
SCF Done: -989.430110839 Eh
Zero-point correction 0.313288 Eh
Thermal correction to Energy 0.331237 Eh
Thermal correction to Enthalpy 0.332181 Eh
Thermal correction to Gibbs Free Energy 0.267640 Eh
Sum of electronic and zero-point Energies -989.116823 Eh
Sum of electronic and thermal Energies -989.098874 Eh
Sum of electronic and thermal Enthalpies -989.097930 Eh
Sum of electronic and thermal Free Energies -989.162471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3822 0.0009 0.0026 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6577 -114.2573 -148.0027 -0.0025 -0.0060 0.0098

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