GENERAL INFO

Title: 000137135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71236
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: -426.943108996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4194 -0.3230 -0.1260 0.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9322 -64.0461 -65.6840 -2.3625 -3.9615 -3.6270

JOB |

Energies

Energy Value Units
SCF Done: -426.943122426 Eh
Zero-point correction 0.214083 Eh
Thermal correction to Energy 0.225171 Eh
Thermal correction to Enthalpy 0.226115 Eh
Thermal correction to Gibbs Free Energy 0.176049 Eh
Sum of electronic and zero-point Energies -426.729040 Eh
Sum of electronic and thermal Energies -426.717951 Eh
Sum of electronic and thermal Enthalpies -426.717007 Eh
Sum of electronic and thermal Free Energies -426.767074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 -0.2872 0.1127 0.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5296 -64.7347 -65.5078 2.5263 -3.5268 4.0244

Report data Creative Commons License
This HTML file Creative Commons License