GENERAL INFO

Title: 000137545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70923
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: -386.468920758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6487 -0.3433 0.1220 0.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2795 -54.7849 -62.0881 2.2339 0.6479 3.2560

JOB |

Energies

Energy Value Units
SCF Done: -386.468912918 Eh
Zero-point correction 0.163017 Eh
Thermal correction to Energy 0.172479 Eh
Thermal correction to Enthalpy 0.173424 Eh
Thermal correction to Gibbs Free Energy 0.127708 Eh
Sum of electronic and zero-point Energies -386.305896 Eh
Sum of electronic and thermal Energies -386.296434 Eh
Sum of electronic and thermal Enthalpies -386.295489 Eh
Sum of electronic and thermal Free Energies -386.341205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6696 0.2779 0.1680 0.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2300 -53.8515 -63.1764 2.0429 -0.9245 -1.1614

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