GENERAL INFO

Title: 000138124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70445
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: -272.315629898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5873 0.0000 0.0000 0.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3766 -40.7382 -46.0082 0.0000 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -272.315629900 Eh
Zero-point correction 0.146011 Eh
Thermal correction to Energy 0.153093 Eh
Thermal correction to Enthalpy 0.154037 Eh
Thermal correction to Gibbs Free Energy 0.115663 Eh
Sum of electronic and zero-point Energies -272.169618 Eh
Sum of electronic and thermal Energies -272.162537 Eh
Sum of electronic and thermal Enthalpies -272.161592 Eh
Sum of electronic and thermal Free Energies -272.199967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 0.0000 0.0000 0.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4958 -40.7382 -46.0082 0.0000 -0.0002 -0.0001

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