GENERAL INFO

Title: 000070004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -462.624418523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 0.0647 0.0346 0.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8927 -60.7205 -76.6978 0.0665 1.0408 -2.3188

JOB |

Energies

Energy Value Units
SCF Done: -462.624396728 Eh
Zero-point correction 0.177384 Eh
Thermal correction to Energy 0.186752 Eh
Thermal correction to Enthalpy 0.187696 Eh
Thermal correction to Gibbs Free Energy 0.142736 Eh
Sum of electronic and zero-point Energies -462.447013 Eh
Sum of electronic and thermal Energies -462.437645 Eh
Sum of electronic and thermal Enthalpies -462.436701 Eh
Sum of electronic and thermal Free Energies -462.481661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1545 0.0555 -0.0315 0.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8291 -60.4603 -77.0112 0.0441 0.1759 1.1494

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