GENERAL INFO

Title: 000019969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15175
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: -272.316814021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 0.8169 0.1418 0.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9887 -40.1963 -45.7926 -0.0003 0.0089 0.8205

JOB |

Energies

Energy Value Units
SCF Done: -272.316814493 Eh
Zero-point correction 0.148556 Eh
Thermal correction to Energy 0.155099 Eh
Thermal correction to Enthalpy 0.156043 Eh
Thermal correction to Gibbs Free Energy 0.117675 Eh
Sum of electronic and zero-point Energies -272.168258 Eh
Sum of electronic and thermal Energies -272.161716 Eh
Sum of electronic and thermal Enthalpies -272.160771 Eh
Sum of electronic and thermal Free Energies -272.199139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.8178 0.1363 0.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9887 -40.2965 -45.8036 -0.0009 -0.0088 -0.7730

Report data Creative Commons License
This HTML file Creative Commons License