GENERAL INFO

Title: 000010352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7665
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: -272.318484273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5035 -0.0001 0.0463 0.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5978 -41.3922 -42.9554 -0.0002 1.6155 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -272.318494146 Eh
Zero-point correction 0.150108 Eh
Thermal correction to Energy 0.155443 Eh
Thermal correction to Enthalpy 0.156387 Eh
Thermal correction to Gibbs Free Energy 0.121504 Eh
Sum of electronic and zero-point Energies -272.168386 Eh
Sum of electronic and thermal Energies -272.163051 Eh
Sum of electronic and thermal Enthalpies -272.162107 Eh
Sum of electronic and thermal Free Energies -272.196990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5020 0.0000 -0.0597 0.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5553 -41.3922 -43.0419 0.0000 1.6261 0.0000

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