GENERAL INFO

Title: 000265374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N
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: -482.204009852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9345 -1.0887 -0.7848 1.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1102 -72.2718 -71.0022 -3.1443 -0.8699 3.1590

JOB |

Energies

Energy Value Units
SCF Done: -482.204017054 Eh
Zero-point correction 0.230384 Eh
Thermal correction to Energy 0.242216 Eh
Thermal correction to Enthalpy 0.243161 Eh
Thermal correction to Gibbs Free Energy 0.192122 Eh
Sum of electronic and zero-point Energies -481.973633 Eh
Sum of electronic and thermal Energies -481.961801 Eh
Sum of electronic and thermal Enthalpies -481.960856 Eh
Sum of electronic and thermal Free Energies -482.011895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9680 -1.2718 -0.3474 1.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3349 -68.5043 -74.9414 2.3267 1.6618 0.0008

Report data Creative Commons License
This HTML file Creative Commons License