GENERAL INFO

Title: 000145506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -386.331879153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4171 0.0003 0.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1544 -59.3685 -58.7163 -0.0022 -2.6753 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -386.331877485 Eh
Zero-point correction 0.160795 Eh
Thermal correction to Energy 0.171331 Eh
Thermal correction to Enthalpy 0.172275 Eh
Thermal correction to Gibbs Free Energy 0.122930 Eh
Sum of electronic and zero-point Energies -386.171082 Eh
Sum of electronic and thermal Energies -386.160546 Eh
Sum of electronic and thermal Enthalpies -386.159602 Eh
Sum of electronic and thermal Free Energies -386.208948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4171 0.0001 0.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1859 -59.3272 -58.6847 0.0003 2.7993 0.0000

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