GENERAL INFO

Title: 000145151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8
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: -385.158145849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1521 0.0000 0.0000 0.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4625 -51.3611 -59.3279 0.0000 0.0002 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -385.158145850 Eh
Zero-point correction 0.140100 Eh
Thermal correction to Energy 0.147596 Eh
Thermal correction to Enthalpy 0.148540 Eh
Thermal correction to Gibbs Free Energy 0.108546 Eh
Sum of electronic and zero-point Energies -385.018046 Eh
Sum of electronic and thermal Energies -385.010550 Eh
Sum of electronic and thermal Enthalpies -385.009606 Eh
Sum of electronic and thermal Free Energies -385.049600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1521 0.0000 0.0000 0.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4560 -51.3611 -59.3279 0.0000 0.0001 0.0005

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