GENERAL INFO

Title: 000292632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2
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: -536.329181558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8315 -2.7610 -0.2213 3.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5415 -70.7324 -80.1928 -11.4291 -3.2231 1.2400

JOB |

Energies

Energy Value Units
SCF Done: -536.329188095 Eh
Zero-point correction 0.223558 Eh
Thermal correction to Energy 0.237676 Eh
Thermal correction to Enthalpy 0.238620 Eh
Thermal correction to Gibbs Free Energy 0.179613 Eh
Sum of electronic and zero-point Energies -536.105630 Eh
Sum of electronic and thermal Energies -536.091512 Eh
Sum of electronic and thermal Enthalpies -536.090568 Eh
Sum of electronic and thermal Free Energies -536.149575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0724 -2.4910 -0.2047 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9573 -68.6211 -80.3609 9.1659 -1.5511 0.3473

Report data Creative Commons License
This HTML file Creative Commons License