GENERAL INFO

Title: 000124981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.583859277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6573 0.9972 0.4779 4.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3485 -66.8295 -79.9232 -4.5056 4.9261 1.5499

JOB |

Energies

Energy Value Units
SCF Done: -595.583894404 Eh
Zero-point correction 0.240474 Eh
Thermal correction to Energy 0.253324 Eh
Thermal correction to Enthalpy 0.254269 Eh
Thermal correction to Gibbs Free Energy 0.199282 Eh
Sum of electronic and zero-point Energies -595.343421 Eh
Sum of electronic and thermal Energies -595.330570 Eh
Sum of electronic and thermal Enthalpies -595.329626 Eh
Sum of electronic and thermal Free Energies -595.384612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5591 0.9586 -0.4179 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7355 -67.5133 -80.0672 1.4765 3.1257 2.6907

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