GENERAL INFO

Title: 000137996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -310.278347254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.7106 0.0095 0.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3709 -45.3611 -48.2324 -0.0113 -2.2300 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -310.278348108 Eh
Zero-point correction 0.147192 Eh
Thermal correction to Energy 0.156749 Eh
Thermal correction to Enthalpy 0.157693 Eh
Thermal correction to Gibbs Free Energy 0.111155 Eh
Sum of electronic and zero-point Energies -310.131156 Eh
Sum of electronic and thermal Energies -310.121599 Eh
Sum of electronic and thermal Enthalpies -310.120655 Eh
Sum of electronic and thermal Free Energies -310.167193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 0.7107 0.0011 0.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3788 -45.4035 -48.2247 -0.0059 2.2297 0.0043

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