GENERAL INFO

Title: 000222711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2
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: -648.122806887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1669 -0.2222 0.0933 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4254 -80.7285 -98.3596 10.1058 -0.0958 0.3631

JOB |

Energies

Energy Value Units
SCF Done: -648.122804653 Eh
Zero-point correction 0.200549 Eh
Thermal correction to Energy 0.212127 Eh
Thermal correction to Enthalpy 0.213071 Eh
Thermal correction to Gibbs Free Energy 0.160876 Eh
Sum of electronic and zero-point Energies -647.922256 Eh
Sum of electronic and thermal Energies -647.910678 Eh
Sum of electronic and thermal Enthalpies -647.909733 Eh
Sum of electronic and thermal Free Energies -647.961928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1668 -0.2338 -0.0670 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2919 -80.8032 -98.3556 -10.1205 -0.2198 -0.0211

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