GENERAL INFO

Title: 000138924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71683
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: -272.307218226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1403 0.2199 0.1333 0.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4768 -41.9119 -43.0939 0.4143 -1.5696 0.3415

JOB |

Energies

Energy Value Units
SCF Done: -272.307217202 Eh
Zero-point correction 0.148634 Eh
Thermal correction to Energy 0.154548 Eh
Thermal correction to Enthalpy 0.155493 Eh
Thermal correction to Gibbs Free Energy 0.119058 Eh
Sum of electronic and zero-point Energies -272.158583 Eh
Sum of electronic and thermal Energies -272.152669 Eh
Sum of electronic and thermal Enthalpies -272.151725 Eh
Sum of electronic and thermal Free Energies -272.188159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1268 -0.2280 0.1332 0.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3904 -41.9865 -43.1256 0.4632 1.5275 -0.4553

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