GENERAL INFO

Title: 000280700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176432
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: -650.460919146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0364 -2.1802 2.5516 7.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5412 -91.8569 -86.5464 7.1987 -3.1236 0.1270

JOB |

Energies

Energy Value Units
SCF Done: -650.460921729 Eh
Zero-point correction 0.241736 Eh
Thermal correction to Energy 0.256664 Eh
Thermal correction to Enthalpy 0.257608 Eh
Thermal correction to Gibbs Free Energy 0.198183 Eh
Sum of electronic and zero-point Energies -650.219186 Eh
Sum of electronic and thermal Energies -650.204258 Eh
Sum of electronic and thermal Enthalpies -650.203313 Eh
Sum of electronic and thermal Free Energies -650.262739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0256 -3.2455 -0.9326 7.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5521 -89.6568 -88.7518 -7.5964 -0.5251 1.8543

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