GENERAL INFO

Title: 000034442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21237
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: -386.518569842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 -0.1115 -0.0004 0.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1299 -52.6540 -63.5195 1.7511 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -386.518574569 Eh
Zero-point correction 0.165137 Eh
Thermal correction to Energy 0.173439 Eh
Thermal correction to Enthalpy 0.174383 Eh
Thermal correction to Gibbs Free Energy 0.132224 Eh
Sum of electronic and zero-point Energies -386.353437 Eh
Sum of electronic and thermal Energies -386.345135 Eh
Sum of electronic and thermal Enthalpies -386.344191 Eh
Sum of electronic and thermal Free Energies -386.386351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5637 -0.1877 0.0004 0.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6577 -53.1195 -63.5193 -1.6387 0.0001 -0.0002

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