GENERAL INFO

Title: 000271535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.485712448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1946 -1.5239 -0.0134 1.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9324 -77.6008 -102.6304 3.9899 0.0544 0.0523

JOB |

Energies

Energy Value Units
SCF Done: -650.485712907 Eh
Zero-point correction 0.242331 Eh
Thermal correction to Energy 0.255752 Eh
Thermal correction to Enthalpy 0.256696 Eh
Thermal correction to Gibbs Free Energy 0.200740 Eh
Sum of electronic and zero-point Energies -650.243382 Eh
Sum of electronic and thermal Energies -650.229961 Eh
Sum of electronic and thermal Enthalpies -650.229017 Eh
Sum of electronic and thermal Free Energies -650.284973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 -1.5265 0.0114 1.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8279 -77.6490 -102.6306 -4.1165 -0.0344 0.0111

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