GENERAL INFO

Title: 000141289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73475
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: -272.269618320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0006 0.2531 0.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0032 -45.0163 -38.5082 -0.0034 -0.0039 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -272.269643531 Eh
Zero-point correction 0.143216 Eh
Thermal correction to Energy 0.151674 Eh
Thermal correction to Enthalpy 0.152618 Eh
Thermal correction to Gibbs Free Energy 0.109871 Eh
Sum of electronic and zero-point Energies -272.126428 Eh
Sum of electronic and thermal Energies -272.117969 Eh
Sum of electronic and thermal Enthalpies -272.117025 Eh
Sum of electronic and thermal Free Energies -272.159772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0003 0.2531 0.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0022 -45.0170 -38.4961 0.0021 0.0050 0.0031

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