GENERAL INFO

Title: 000078006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53433
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: -272.323297835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 -0.1022 0.0002 0.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4940 -39.6582 -45.6139 1.1180 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -272.323334924 Eh
Zero-point correction 0.146963 Eh
Thermal correction to Energy 0.153903 Eh
Thermal correction to Enthalpy 0.154847 Eh
Thermal correction to Gibbs Free Energy 0.116247 Eh
Sum of electronic and zero-point Energies -272.176372 Eh
Sum of electronic and thermal Energies -272.169432 Eh
Sum of electronic and thermal Enthalpies -272.168488 Eh
Sum of electronic and thermal Free Energies -272.207088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 0.0903 0.0002 0.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4103 -39.7692 -45.6144 1.1485 0.0002 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License