GENERAL INFO

Title: 000073885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42993
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: -272.324399922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 -0.0749 -0.0618 0.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3890 -40.7213 -45.5024 0.3730 0.0766 0.6302

JOB |

Energies

Energy Value Units
SCF Done: -272.324384606 Eh
Zero-point correction 0.147274 Eh
Thermal correction to Energy 0.154158 Eh
Thermal correction to Enthalpy 0.155102 Eh
Thermal correction to Gibbs Free Energy 0.116842 Eh
Sum of electronic and zero-point Energies -272.177110 Eh
Sum of electronic and thermal Energies -272.170227 Eh
Sum of electronic and thermal Enthalpies -272.169283 Eh
Sum of electronic and thermal Free Energies -272.207543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2047 -0.0736 0.0624 0.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3766 -40.6923 -45.5438 -0.3369 0.1911 -0.4125

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