GENERAL INFO

Title: 000144888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8
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: -271.027316852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3636 0.0000 -0.2384 0.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2507 -40.9234 -41.3120 0.0000 -0.4916 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -271.027301686 Eh
Zero-point correction 0.124518 Eh
Thermal correction to Energy 0.129908 Eh
Thermal correction to Enthalpy 0.130852 Eh
Thermal correction to Gibbs Free Energy 0.095868 Eh
Sum of electronic and zero-point Energies -270.902784 Eh
Sum of electronic and thermal Energies -270.897394 Eh
Sum of electronic and thermal Enthalpies -270.896450 Eh
Sum of electronic and thermal Free Energies -270.931433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3712 0.0000 -0.2263 0.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2941 -40.9235 -41.2884 0.0000 -0.5032 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License