GENERAL INFO

Title: 000145601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.754350238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0132 -0.0308 0.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1811 -66.3380 -63.9990 -0.0001 -0.0001 -0.1403

JOB |

Energies

Energy Value Units
SCF Done: -426.754347364 Eh
Zero-point correction 0.211552 Eh
Thermal correction to Energy 0.222262 Eh
Thermal correction to Enthalpy 0.223206 Eh
Thermal correction to Gibbs Free Energy 0.175639 Eh
Sum of electronic and zero-point Energies -426.542795 Eh
Sum of electronic and thermal Energies -426.532086 Eh
Sum of electronic and thermal Enthalpies -426.531141 Eh
Sum of electronic and thermal Free Energies -426.578708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0135 -0.0307 0.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1813 -66.3345 -64.0021 0.0000 0.0001 0.1651

Report data Creative Commons License
This HTML file Creative Commons License