GENERAL INFO

Title: 000101874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -519.514172535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5898 -0.0384 -0.2782 2.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0988 -51.4396 -77.7041 0.1123 2.1353 1.2586

JOB |

Energies

Energy Value Units
SCF Done: -519.514183336 Eh
Zero-point correction 0.229578 Eh
Thermal correction to Energy 0.241216 Eh
Thermal correction to Enthalpy 0.242160 Eh
Thermal correction to Gibbs Free Energy 0.192112 Eh
Sum of electronic and zero-point Energies -519.284606 Eh
Sum of electronic and thermal Energies -519.272968 Eh
Sum of electronic and thermal Enthalpies -519.272023 Eh
Sum of electronic and thermal Free Energies -519.322072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4171 0.4064 -0.3084 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2919 -51.5273 -77.5653 -0.9506 1.9803 2.2858

Report data Creative Commons License
This HTML file Creative Commons License