GENERAL INFO

Title: 000050471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -634.472923372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1655 -0.9743 -0.9429 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0425 -87.3799 -94.9062 -0.3795 3.5417 6.7541

JOB |

Energies

Energy Value Units
SCF Done: -634.472935348 Eh
Zero-point correction 0.257981 Eh
Thermal correction to Energy 0.270771 Eh
Thermal correction to Enthalpy 0.271715 Eh
Thermal correction to Gibbs Free Energy 0.218384 Eh
Sum of electronic and zero-point Energies -634.214954 Eh
Sum of electronic and thermal Energies -634.202164 Eh
Sum of electronic and thermal Enthalpies -634.201220 Eh
Sum of electronic and thermal Free Energies -634.254552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2373 -1.1662 -0.6706 1.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8620 -84.8393 -97.8003 0.4208 3.3361 3.9487

Report data Creative Commons License
This HTML file Creative Commons License