GENERAL INFO

Title: 000154380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2
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: -650.471667274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5569 -1.8219 4.8728 6.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1832 -93.1121 -100.0618 2.2536 7.3181 10.9486

JOB |

Energies

Energy Value Units
SCF Done: -650.471747776 Eh
Zero-point correction 0.243334 Eh
Thermal correction to Energy 0.257611 Eh
Thermal correction to Enthalpy 0.258555 Eh
Thermal correction to Gibbs Free Energy 0.200587 Eh
Sum of electronic and zero-point Energies -650.228413 Eh
Sum of electronic and thermal Energies -650.214137 Eh
Sum of electronic and thermal Enthalpies -650.213193 Eh
Sum of electronic and thermal Free Energies -650.271161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8022 1.3369 -4.7932 6.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0156 -92.1660 -101.1099 -3.6163 -7.1347 10.1945

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