GENERAL INFO

Title: 000138295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72247
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: -386.375157174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2015 -57.2046 -58.3248 0.0008 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -386.375155532 Eh
Zero-point correction 0.167058 Eh
Thermal correction to Energy 0.172414 Eh
Thermal correction to Enthalpy 0.173358 Eh
Thermal correction to Gibbs Free Energy 0.137619 Eh
Sum of electronic and zero-point Energies -386.208098 Eh
Sum of electronic and thermal Energies -386.202741 Eh
Sum of electronic and thermal Enthalpies -386.201797 Eh
Sum of electronic and thermal Free Energies -386.237537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2017 -57.2045 -58.3248 0.0013 0.0001 0.0001

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