GENERAL INFO

Title: 000121731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10
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: -272.325748688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4327 -0.6827 -0.0315 0.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2247 -40.2251 -45.5906 0.2279 -0.3735 0.1130

JOB |

Energies

Energy Value Units
SCF Done: -272.325735040 Eh
Zero-point correction 0.147311 Eh
Thermal correction to Energy 0.154164 Eh
Thermal correction to Enthalpy 0.155108 Eh
Thermal correction to Gibbs Free Energy 0.116903 Eh
Sum of electronic and zero-point Energies -272.178424 Eh
Sum of electronic and thermal Energies -272.171571 Eh
Sum of electronic and thermal Enthalpies -272.170627 Eh
Sum of electronic and thermal Free Energies -272.208832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 -0.6849 0.0146 0.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2548 -40.3033 -45.6080 -0.2855 -0.2333 -0.0821

Report data Creative Commons License
This HTML file Creative Commons License